Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/train_full.csv',
 'dataset_type': 'classification',
 'depth': 6,
 'device': device(type='cuda', index=1),
 'dropout': 0.30000000000000004,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 400,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 400,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/schnet_feat_avg_feats_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/schnet_feat_avg/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/rgb_nfs/dsets/cov_2_cl/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.096917
Epoch 1
Validation prc-auc = 0.097026
Epoch 2
Validation prc-auc = 0.124315
Epoch 3
Validation prc-auc = 0.189060
Epoch 4
Loss = 1.6390e+00, PNorm = 39.7819, GNorm = 20.4186, lr_0 = 6.5000e-04
Validation prc-auc = 0.232431
Epoch 5
Validation prc-auc = 0.296999
Epoch 6
Validation prc-auc = 0.290385
Epoch 7
Validation prc-auc = 0.305236
Epoch 8
Validation prc-auc = 0.297954
Epoch 9
Loss = 1.4836e+00, PNorm = 39.8137, GNorm = 15.4717, lr_0 = 9.9743e-04
Validation prc-auc = 0.347270
Epoch 10
Validation prc-auc = 0.309320
Epoch 11
Validation prc-auc = 0.332078
Epoch 12
Validation prc-auc = 0.329353
Epoch 13
Validation prc-auc = 0.269925
Epoch 14
Loss = 9.1859e-01, PNorm = 39.8515, GNorm = 10.7634, lr_0 = 9.8890e-04
Validation prc-auc = 0.272172
Epoch 15
Validation prc-auc = 0.268521
Epoch 16
Validation prc-auc = 0.258638
Epoch 17
Validation prc-auc = 0.247731
Epoch 18
Validation prc-auc = 0.264972
Epoch 19
Loss = 1.0293e+00, PNorm = 39.8934, GNorm = 8.8812, lr_0 = 9.8045e-04
Validation prc-auc = 0.289690
Epoch 20
Validation prc-auc = 0.304291
Epoch 21
Validation prc-auc = 0.259900
Epoch 22
Validation prc-auc = 0.241368
Epoch 23
Validation prc-auc = 0.265124
Epoch 24
Loss = 7.8643e-01, PNorm = 39.9309, GNorm = 17.1955, lr_0 = 9.7207e-04
Validation prc-auc = 0.273872
Epoch 25
Validation prc-auc = 0.332247
Epoch 26
Validation prc-auc = 0.330452
Epoch 27
Validation prc-auc = 0.363901
Epoch 28
Validation prc-auc = 0.362901
Epoch 29
Loss = 5.3913e-01, PNorm = 39.9643, GNorm = 9.6101, lr_0 = 9.6376e-04
Validation prc-auc = 0.361833
Epoch 30
Validation prc-auc = 0.299896
Epoch 31
Validation prc-auc = 0.256991
Epoch 32
Validation prc-auc = 0.270616
Epoch 33
Validation prc-auc = 0.314896
Epoch 34
Loss = 6.0088e-01, PNorm = 39.9906, GNorm = 12.1183, lr_0 = 9.5552e-04
Validation prc-auc = 0.300826
Epoch 35
Validation prc-auc = 0.317175
Epoch 36
Validation prc-auc = 0.301342
Epoch 37
Validation prc-auc = 0.291787
Epoch 38
Validation prc-auc = 0.283473
Epoch 39
Loss = 5.3442e-01, PNorm = 40.0089, GNorm = 7.5665, lr_0 = 9.4735e-04
Validation prc-auc = 0.275370
Epoch 40
Validation prc-auc = 0.278281
Epoch 41
Validation prc-auc = 0.304923
Epoch 42
Validation prc-auc = 0.309068
Epoch 43
Validation prc-auc = 0.312600
Epoch 44
Loss = 5.0250e-01, PNorm = 40.0215, GNorm = 7.3626, lr_0 = 9.3925e-04
Validation prc-auc = 0.311706
Epoch 45
Validation prc-auc = 0.310615
Epoch 46
Validation prc-auc = 0.324264
Epoch 47
Validation prc-auc = 0.328821
Epoch 48
Validation prc-auc = 0.311157
Epoch 49
Loss = 5.1888e-01, PNorm = 40.0363, GNorm = 10.7118, lr_0 = 9.3122e-04
Validation prc-auc = 0.299854
Epoch 50
Validation prc-auc = 0.293204
Epoch 51
Validation prc-auc = 0.292312
Epoch 52
Validation prc-auc = 0.295422
Epoch 53
Validation prc-auc = 0.299276
Epoch 54
Loss = 4.9069e-01, PNorm = 40.0509, GNorm = 5.3375, lr_0 = 9.2326e-04
Validation prc-auc = 0.309106
Epoch 55
Validation prc-auc = 0.313968
Epoch 56
Validation prc-auc = 0.307748
Epoch 57
Validation prc-auc = 0.285192
Epoch 58
Validation prc-auc = 0.267670
Epoch 59
Loss = 4.2491e-01, PNorm = 40.0685, GNorm = 5.7539, lr_0 = 9.1537e-04
Validation prc-auc = 0.245660
Epoch 60
Validation prc-auc = 0.252544
Epoch 61
Validation prc-auc = 0.248189
Epoch 62
Validation prc-auc = 0.248271
Epoch 63
Validation prc-auc = 0.256712
Epoch 64
Loss = 4.7125e-01, PNorm = 40.0824, GNorm = 6.6368, lr_0 = 9.0754e-04
Validation prc-auc = 0.269398
Epoch 65
Validation prc-auc = 0.277066
Epoch 66
Validation prc-auc = 0.287984
Epoch 67
Validation prc-auc = 0.285441
Epoch 68
Validation prc-auc = 0.283699
Epoch 69
Loss = 4.1354e-01, PNorm = 40.0948, GNorm = 4.6028, lr_0 = 8.9978e-04
Validation prc-auc = 0.275285
Epoch 70
Validation prc-auc = 0.258997
Epoch 71
Validation prc-auc = 0.258576
Epoch 72
Validation prc-auc = 0.260215
Epoch 73
Validation prc-auc = 0.262102
Epoch 74
Loss = 3.9301e-01, PNorm = 40.1149, GNorm = 4.7561, lr_0 = 8.9209e-04
Validation prc-auc = 0.288002
Epoch 75
Validation prc-auc = 0.298514
Epoch 76
Validation prc-auc = 0.361063
Epoch 77
Validation prc-auc = 0.366185
Epoch 78
Validation prc-auc = 0.257195
Epoch 79
Loss = 3.8833e-01, PNorm = 40.1272, GNorm = 4.1365, lr_0 = 8.8447e-04
Validation prc-auc = 0.246065
Epoch 80
Validation prc-auc = 0.238373
Epoch 81
Validation prc-auc = 0.237406
Epoch 82
Validation prc-auc = 0.229185
Epoch 83
Validation prc-auc = 0.216347
Epoch 84
Loss = 3.5075e-01, PNorm = 40.1390, GNorm = 3.3756, lr_0 = 8.7691e-04
Validation prc-auc = 0.228121
Epoch 85
Validation prc-auc = 0.229448
Epoch 86
Validation prc-auc = 0.226888
Epoch 87
Validation prc-auc = 0.223610
Epoch 88
Validation prc-auc = 0.211340
Epoch 89
Loss = 3.7107e-01, PNorm = 40.1492, GNorm = 3.9567, lr_0 = 8.6941e-04
Validation prc-auc = 0.198526
Epoch 90
Validation prc-auc = 0.194608
Epoch 91
Validation prc-auc = 0.230592
Epoch 92
Validation prc-auc = 0.228437
Epoch 93
Validation prc-auc = 0.216351
Epoch 94
Loss = 3.6882e-01, PNorm = 40.1593, GNorm = 4.3947, lr_0 = 8.6198e-04
Validation prc-auc = 0.215541
Epoch 95
Validation prc-auc = 0.227355
Epoch 96
Validation prc-auc = 0.196680
Epoch 97
Validation prc-auc = 0.221527
Epoch 98
Validation prc-auc = 0.214646
Epoch 99
Loss = 3.8169e-01, PNorm = 40.1744, GNorm = 5.6713, lr_0 = 8.5461e-04
Validation prc-auc = 0.226523
Epoch 100
Validation prc-auc = 0.245049
Epoch 101
Validation prc-auc = 0.247827
Epoch 102
Validation prc-auc = 0.246870
Epoch 103
Validation prc-auc = 0.243771
Epoch 104
Loss = 3.2668e-01, PNorm = 40.1878, GNorm = 4.1526, lr_0 = 8.4730e-04
Validation prc-auc = 0.242767
Epoch 105
Validation prc-auc = 0.241432
Epoch 106
Validation prc-auc = 0.260947
Epoch 107
Validation prc-auc = 0.280523
Epoch 108
Validation prc-auc = 0.274023
Epoch 109
Loss = 3.6381e-01, PNorm = 40.1983, GNorm = 5.3937, lr_0 = 8.4006e-04
Validation prc-auc = 0.270776
Epoch 110
Validation prc-auc = 0.261659
Epoch 111
Validation prc-auc = 0.258149
Epoch 112
Validation prc-auc = 0.264275
Epoch 113
Validation prc-auc = 0.257651
Epoch 114
Loss = 3.4196e-01, PNorm = 40.2104, GNorm = 5.1739, lr_0 = 8.3288e-04
Validation prc-auc = 0.239039
Epoch 115
Validation prc-auc = 0.216550
Epoch 116
Validation prc-auc = 0.219348
Epoch 117
Validation prc-auc = 0.220615
Epoch 118
Validation prc-auc = 0.220352
Epoch 119
Loss = 2.5963e-01, PNorm = 40.2251, GNorm = 3.0101, lr_0 = 8.2576e-04
Validation prc-auc = 0.231938
Epoch 120
Validation prc-auc = 0.235489
Epoch 121
Validation prc-auc = 0.236020
Epoch 122
Validation prc-auc = 0.235014
Epoch 123
Validation prc-auc = 0.242144
Epoch 124
Loss = 2.6306e-01, PNorm = 40.2415, GNorm = 3.9775, lr_0 = 8.1870e-04
Validation prc-auc = 0.245314
Epoch 125
Validation prc-auc = 0.242409
Epoch 126
Validation prc-auc = 0.235972
Epoch 127
Validation prc-auc = 0.235012
Epoch 128
Validation prc-auc = 0.240818
Epoch 129
Loss = 3.4852e-01, PNorm = 40.2553, GNorm = 4.8668, lr_0 = 8.1170e-04
Validation prc-auc = 0.224087
Epoch 130
Validation prc-auc = 0.212436
Epoch 131
Validation prc-auc = 0.213821
Epoch 132
Validation prc-auc = 0.211380
Epoch 133
Validation prc-auc = 0.209711
Epoch 134
Loss = 3.6097e-01, PNorm = 40.2716, GNorm = 4.8541, lr_0 = 8.0476e-04
Validation prc-auc = 0.207345
Epoch 135
Validation prc-auc = 0.207850
Epoch 136
Validation prc-auc = 0.208631
Epoch 137
Validation prc-auc = 0.214480
Epoch 138
Validation prc-auc = 0.215416
Epoch 139
Loss = 2.5618e-01, PNorm = 40.2967, GNorm = 5.4963, lr_0 = 7.9788e-04
Validation prc-auc = 0.219940
Epoch 140
Validation prc-auc = 0.228319
Epoch 141
Validation prc-auc = 0.229141
Epoch 142
Validation prc-auc = 0.228994
Epoch 143
Validation prc-auc = 0.213872
Epoch 144
Loss = 2.8217e-01, PNorm = 40.3210, GNorm = 4.4401, lr_0 = 7.9106e-04
Validation prc-auc = 0.215641
Epoch 145
Validation prc-auc = 0.213798
Epoch 146
Validation prc-auc = 0.209259
Epoch 147
Validation prc-auc = 0.211254
Epoch 148
Validation prc-auc = 0.205358
Epoch 149
Loss = 2.4016e-01, PNorm = 40.3345, GNorm = 3.4394, lr_0 = 7.8430e-04
Validation prc-auc = 0.265082
Epoch 150
Validation prc-auc = 0.202961
Epoch 151
Validation prc-auc = 0.206160
Epoch 152
Validation prc-auc = 0.209537
Epoch 153
Validation prc-auc = 0.206761
Epoch 154
Loss = 4.4114e-01, PNorm = 40.3538, GNorm = 6.6369, lr_0 = 7.7759e-04
Validation prc-auc = 0.204306
Epoch 155
Validation prc-auc = 0.202292
Epoch 156
Validation prc-auc = 0.199535
Epoch 157
Validation prc-auc = 0.198419
Epoch 158
Validation prc-auc = 0.198147
Epoch 159
Loss = 2.7046e-01, PNorm = 40.3772, GNorm = 3.9956, lr_0 = 7.7095e-04
Validation prc-auc = 0.204306
Epoch 160
Validation prc-auc = 0.209696
Epoch 161
Validation prc-auc = 0.202288
Epoch 162
Validation prc-auc = 0.202800
Epoch 163
Validation prc-auc = 0.204554
Epoch 164
Loss = 2.5935e-01, PNorm = 40.4035, GNorm = 2.9965, lr_0 = 7.6436e-04
Validation prc-auc = 0.215327
Epoch 165
Validation prc-auc = 0.221344
Epoch 166
Validation prc-auc = 0.217817
Epoch 167
Validation prc-auc = 0.222222
Epoch 168
Validation prc-auc = 0.236515
Epoch 169
Loss = 3.0025e-01, PNorm = 40.4259, GNorm = 3.6021, lr_0 = 7.5782e-04
Validation prc-auc = 0.238053
Epoch 170
Validation prc-auc = 0.224728
Epoch 171
Validation prc-auc = 0.218637
Epoch 172
Validation prc-auc = 0.218237
Epoch 173
Validation prc-auc = 0.221013
Epoch 174
Loss = 2.1618e-01, PNorm = 40.4545, GNorm = 2.3628, lr_0 = 7.5134e-04
Validation prc-auc = 0.235328
Epoch 175
Validation prc-auc = 0.234463
Epoch 176
Validation prc-auc = 0.247369
Epoch 177
Validation prc-auc = 0.279698
Epoch 178
Validation prc-auc = 0.277870
Epoch 179
Loss = 3.1723e-01, PNorm = 40.4870, GNorm = 3.5051, lr_0 = 7.4492e-04
Validation prc-auc = 0.250952
Epoch 180
Validation prc-auc = 0.233650
Epoch 181
Validation prc-auc = 0.222763
Epoch 182
Validation prc-auc = 0.220387
Epoch 183
Validation prc-auc = 0.215334
Epoch 184
Loss = 1.4662e-01, PNorm = 40.5184, GNorm = 2.2516, lr_0 = 7.3855e-04
Validation prc-auc = 0.217163
Epoch 185
Validation prc-auc = 0.218608
Epoch 186
Validation prc-auc = 0.229472
Epoch 187
Validation prc-auc = 0.242430
Epoch 188
Validation prc-auc = 0.245627
Epoch 189
Loss = 2.3516e-01, PNorm = 40.5468, GNorm = 3.3244, lr_0 = 7.3224e-04
Validation prc-auc = 0.234787
Epoch 190
Validation prc-auc = 0.234888
Epoch 191
Validation prc-auc = 0.232356
Epoch 192
Validation prc-auc = 0.263540
Epoch 193
Validation prc-auc = 0.308749
Epoch 194
Loss = 2.1733e-01, PNorm = 40.5793, GNorm = 2.5061, lr_0 = 7.2598e-04
Validation prc-auc = 0.272012
Epoch 195
Validation prc-auc = 0.289003
Epoch 196
Validation prc-auc = 0.302080
Epoch 197
Validation prc-auc = 0.302181
Epoch 198
Validation prc-auc = 0.304009
Epoch 199
Loss = 2.5675e-01, PNorm = 40.6152, GNorm = 4.3131, lr_0 = 7.1977e-04
Validation prc-auc = 0.298587
Epoch 200
Validation prc-auc = 0.296008
Epoch 201
Validation prc-auc = 0.284558
Epoch 202
Validation prc-auc = 0.277882
Epoch 203
Validation prc-auc = 0.290409
Epoch 204
Loss = 1.8867e-01, PNorm = 40.6476, GNorm = 4.0369, lr_0 = 7.1362e-04
Validation prc-auc = 0.267907
Epoch 205
Validation prc-auc = 0.264570
Epoch 206
Validation prc-auc = 0.277414
Epoch 207
Validation prc-auc = 0.276223
Epoch 208
Validation prc-auc = 0.248865
Epoch 209
Loss = 1.6083e-01, PNorm = 40.6743, GNorm = 2.9062, lr_0 = 7.0752e-04
Validation prc-auc = 0.234328
Epoch 210
Validation prc-auc = 0.238684
Epoch 211
Validation prc-auc = 0.231355
Epoch 212
Validation prc-auc = 0.228485
Epoch 213
Validation prc-auc = 0.219102
Epoch 214
Loss = 2.0706e-01, PNorm = 40.6990, GNorm = 3.1943, lr_0 = 7.0147e-04
Validation prc-auc = 0.254755
Epoch 215
Validation prc-auc = 0.261055
Epoch 216
Validation prc-auc = 0.272124
Epoch 217
Validation prc-auc = 0.270814
Epoch 218
Validation prc-auc = 0.268055
Epoch 219
Loss = 2.1221e-01, PNorm = 40.7287, GNorm = 3.4676, lr_0 = 6.9548e-04
Validation prc-auc = 0.256021
Epoch 220
Validation prc-auc = 0.250930
Epoch 221
Validation prc-auc = 0.251176
Epoch 222
Validation prc-auc = 0.247701
Epoch 223
Validation prc-auc = 0.244544
Epoch 224
Loss = 2.6042e-01, PNorm = 40.7686, GNorm = 3.1613, lr_0 = 6.8953e-04
Validation prc-auc = 0.264045
Epoch 225
Validation prc-auc = 0.264199
Epoch 226
Validation prc-auc = 0.269094
Epoch 227
Validation prc-auc = 0.294677
Epoch 228
Validation prc-auc = 0.303457
Epoch 229
Loss = 2.1962e-01, PNorm = 40.8050, GNorm = 2.6782, lr_0 = 6.8364e-04
Validation prc-auc = 0.286462
Epoch 230
Validation prc-auc = 0.283840
Epoch 231
Validation prc-auc = 0.274493
Epoch 232
Validation prc-auc = 0.316076
Epoch 233
Validation prc-auc = 0.308798
Epoch 234
Loss = 1.5992e-01, PNorm = 40.8341, GNorm = 3.8022, lr_0 = 6.7779e-04
Validation prc-auc = 0.270514
Epoch 235
Validation prc-auc = 0.278747
Epoch 236
Validation prc-auc = 0.280418
Epoch 237
Validation prc-auc = 0.283626
Epoch 238
Validation prc-auc = 0.279760
Epoch 239
Loss = 1.7130e-01, PNorm = 40.8636, GNorm = 3.3254, lr_0 = 6.7200e-04
Validation prc-auc = 0.266411
Epoch 240
Validation prc-auc = 0.259598
Epoch 241
Validation prc-auc = 0.262695
Epoch 242
Validation prc-auc = 0.268536
Epoch 243
Validation prc-auc = 0.285158
Epoch 244
Loss = 2.3819e-01, PNorm = 40.8951, GNorm = 3.1507, lr_0 = 6.6625e-04
Validation prc-auc = 0.339148
Epoch 245
Validation prc-auc = 0.369305
Epoch 246
Validation prc-auc = 0.371564
Epoch 247
Validation prc-auc = 0.378367
Epoch 248
Validation prc-auc = 0.364110
Epoch 249
Loss = 2.0448e-01, PNorm = 40.9306, GNorm = 2.9828, lr_0 = 6.6056e-04
Validation prc-auc = 0.349624
Epoch 250
Validation prc-auc = 0.293590
Epoch 251
Validation prc-auc = 0.268750
Epoch 252
Validation prc-auc = 0.252683
Epoch 253
Validation prc-auc = 0.254019
Epoch 254
Loss = 2.6414e-01, PNorm = 40.9592, GNorm = 3.9920, lr_0 = 6.5491e-04
Validation prc-auc = 0.254602
Epoch 255
Validation prc-auc = 0.229264
Epoch 256
Validation prc-auc = 0.226957
Epoch 257
Validation prc-auc = 0.231164
Epoch 258
Validation prc-auc = 0.255567
Epoch 259
Loss = 1.6655e-01, PNorm = 40.9886, GNorm = 2.4290, lr_0 = 6.4931e-04
Validation prc-auc = 0.342015
Epoch 260
Validation prc-auc = 0.303132
Epoch 261
Validation prc-auc = 0.267419
Epoch 262
Validation prc-auc = 0.268386
Epoch 263
Validation prc-auc = 0.238675
Epoch 264
Loss = 1.3529e-01, PNorm = 41.0212, GNorm = 2.2760, lr_0 = 6.4376e-04
Validation prc-auc = 0.235648
Epoch 265
Validation prc-auc = 0.228415
Epoch 266
Validation prc-auc = 0.223462
Epoch 267
Validation prc-auc = 0.224470
Epoch 268
Validation prc-auc = 0.212277
Epoch 269
Loss = 1.0458e-01, PNorm = 41.0586, GNorm = 2.3959, lr_0 = 6.3826e-04
Validation prc-auc = 0.216192
Epoch 270
Validation prc-auc = 0.219197
Epoch 271
Validation prc-auc = 0.217037
Epoch 272
Validation prc-auc = 0.236937
Epoch 273
Validation prc-auc = 0.242704
Epoch 274
Loss = 1.7330e-01, PNorm = 41.0950, GNorm = 1.7972, lr_0 = 6.3280e-04
Validation prc-auc = 0.222413
Epoch 275
Validation prc-auc = 0.213528
Epoch 276
Validation prc-auc = 0.219612
Epoch 277
Validation prc-auc = 0.216595
Epoch 278
Validation prc-auc = 0.222948
Epoch 279
Loss = 1.8632e-01, PNorm = 41.1319, GNorm = 2.7758, lr_0 = 6.2739e-04
Validation prc-auc = 0.227104
Epoch 280
Validation prc-auc = 0.223339
Epoch 281
Validation prc-auc = 0.234127
Epoch 282
Validation prc-auc = 0.237332
Epoch 283
Validation prc-auc = 0.234977
Epoch 284
Loss = 1.9883e-01, PNorm = 41.1648, GNorm = 3.4421, lr_0 = 6.2203e-04
Validation prc-auc = 0.238371
Epoch 285
Validation prc-auc = 0.248638
Epoch 286
Validation prc-auc = 0.252261
Epoch 287
Validation prc-auc = 0.259130
Epoch 288
Validation prc-auc = 0.275667
Epoch 289
Loss = 1.5287e-01, PNorm = 41.2073, GNorm = 3.1059, lr_0 = 6.1671e-04
Validation prc-auc = 0.290431
Epoch 290
Validation prc-auc = 0.278807
Epoch 291
Validation prc-auc = 0.263096
Epoch 292
Validation prc-auc = 0.232076
Epoch 293
Validation prc-auc = 0.225651
Epoch 294
Loss = 1.2704e-01, PNorm = 41.2322, GNorm = 1.4995, lr_0 = 6.1144e-04
Validation prc-auc = 0.231910
Epoch 295
Validation prc-auc = 0.230542
Epoch 296
Validation prc-auc = 0.244912
Epoch 297
Validation prc-auc = 0.234075
Epoch 298
Validation prc-auc = 0.244766
Epoch 299
Loss = 1.5668e-01, PNorm = 41.2601, GNorm = 2.3560, lr_0 = 6.0621e-04
Validation prc-auc = 0.234907
Model 0 best validation prc-auc = 0.378367 on epoch 247
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.308119
Ensemble test prc-auc = 0.308119
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.100483
Epoch 1
Validation prc-auc = 0.095914
Epoch 2
Validation prc-auc = 0.118701
Epoch 3
Validation prc-auc = 0.143191
Epoch 4
Loss = 1.5876e+00, PNorm = 39.7803, GNorm = 19.3525, lr_0 = 6.5000e-04
Validation prc-auc = 0.185785
Epoch 5
Validation prc-auc = 0.225818
Epoch 6
Validation prc-auc = 0.303264
Epoch 7
Validation prc-auc = 0.399435
Epoch 8
Validation prc-auc = 0.332087
Epoch 9
Loss = 1.4131e+00, PNorm = 39.8102, GNorm = 27.5899, lr_0 = 9.9743e-04
Validation prc-auc = 0.384613
Epoch 10
Validation prc-auc = 0.369565
Epoch 11
Validation prc-auc = 0.353126
Epoch 12
Validation prc-auc = 0.308612
Epoch 13
Validation prc-auc = 0.252690
Epoch 14
Loss = 1.2995e+00, PNorm = 39.8459, GNorm = 13.3242, lr_0 = 9.8890e-04
Validation prc-auc = 0.202676
Epoch 15
Validation prc-auc = 0.184995
Epoch 16
Validation prc-auc = 0.186048
Epoch 17
Validation prc-auc = 0.180903
Epoch 18
Validation prc-auc = 0.187744
Epoch 19
Loss = 1.1416e+00, PNorm = 39.8765, GNorm = 9.9270, lr_0 = 9.8045e-04
Validation prc-auc = 0.246303
Epoch 20
Validation prc-auc = 0.272880
Epoch 21
Validation prc-auc = 0.296154
Epoch 22
Validation prc-auc = 0.338574
Epoch 23
Validation prc-auc = 0.346845
Epoch 24
Loss = 8.9378e-01, PNorm = 39.9019, GNorm = 9.4130, lr_0 = 9.7207e-04
Validation prc-auc = 0.349443
Epoch 25
Validation prc-auc = 0.354276
Epoch 26
Validation prc-auc = 0.351345
Epoch 27
Validation prc-auc = 0.383559
Epoch 28
Validation prc-auc = 0.374564
Epoch 29
Loss = 4.6926e-01, PNorm = 39.9253, GNorm = 4.9651, lr_0 = 9.6376e-04
Validation prc-auc = 0.349103
Epoch 30
Validation prc-auc = 0.251285
Epoch 31
Validation prc-auc = 0.225480
Epoch 32
Validation prc-auc = 0.206237
Epoch 33
Validation prc-auc = 0.224249
Epoch 34
Loss = 5.7246e-01, PNorm = 39.9499, GNorm = 7.5718, lr_0 = 9.5552e-04
Validation prc-auc = 0.225335
Epoch 35
Validation prc-auc = 0.261532
Epoch 36
Validation prc-auc = 0.260429
Epoch 37
Validation prc-auc = 0.288891
Epoch 38
Validation prc-auc = 0.291012
Epoch 39
Loss = 7.0291e-01, PNorm = 39.9728, GNorm = 10.1807, lr_0 = 9.4735e-04
Validation prc-auc = 0.246719
Epoch 40
Validation prc-auc = 0.240439
Epoch 41
Validation prc-auc = 0.216949
Epoch 42
Validation prc-auc = 0.191994
Epoch 43
Validation prc-auc = 0.171395
Epoch 44
Loss = 4.9022e-01, PNorm = 39.9917, GNorm = 5.2456, lr_0 = 9.3925e-04
Validation prc-auc = 0.158181
Epoch 45
Validation prc-auc = 0.155135
Epoch 46
Validation prc-auc = 0.166510
Epoch 47
Validation prc-auc = 0.170897
Epoch 48
Validation prc-auc = 0.168548
Epoch 49
Loss = 6.4928e-01, PNorm = 40.0102, GNorm = 7.9564, lr_0 = 9.3122e-04
Validation prc-auc = 0.174502
Epoch 50
Validation prc-auc = 0.178093
Epoch 51
Validation prc-auc = 0.189319
Epoch 52
Validation prc-auc = 0.196768
Epoch 53
Validation prc-auc = 0.200386
Epoch 54
Loss = 4.9018e-01, PNorm = 40.0332, GNorm = 6.6612, lr_0 = 9.2326e-04
Validation prc-auc = 0.202676
Epoch 55
Validation prc-auc = 0.200541
Epoch 56
Validation prc-auc = 0.185042
Epoch 57
Validation prc-auc = 0.184938
Epoch 58
Validation prc-auc = 0.186895
Epoch 59
Loss = 3.5399e-01, PNorm = 40.0525, GNorm = 7.1657, lr_0 = 9.1537e-04
Validation prc-auc = 0.193621
Epoch 60
Validation prc-auc = 0.203520
Epoch 61
Validation prc-auc = 0.209766
Epoch 62
Validation prc-auc = 0.201773
Epoch 63
Validation prc-auc = 0.202936
Epoch 64
Loss = 4.0681e-01, PNorm = 40.0741, GNorm = 5.4676, lr_0 = 9.0754e-04
Validation prc-auc = 0.210315
Epoch 65
Validation prc-auc = 0.236704
Epoch 66
Validation prc-auc = 0.259822
Epoch 67
Validation prc-auc = 0.258537
Epoch 68
Validation prc-auc = 0.247235
Epoch 69
Loss = 4.9596e-01, PNorm = 40.0923, GNorm = 9.5837, lr_0 = 8.9978e-04
Validation prc-auc = 0.242610
Epoch 70
Validation prc-auc = 0.246337
Epoch 71
Validation prc-auc = 0.234324
Epoch 72
Validation prc-auc = 0.244736
Epoch 73
Validation prc-auc = 0.251103
Epoch 74
Loss = 3.9485e-01, PNorm = 40.1115, GNorm = 5.6131, lr_0 = 8.9209e-04
Validation prc-auc = 0.258557
Epoch 75
Validation prc-auc = 0.265258
Epoch 76
Validation prc-auc = 0.270478
Epoch 77
Validation prc-auc = 0.283819
Epoch 78
Validation prc-auc = 0.288658
Epoch 79
Loss = 3.7558e-01, PNorm = 40.1338, GNorm = 6.0049, lr_0 = 8.8447e-04
Validation prc-auc = 0.273750
Epoch 80
Validation prc-auc = 0.253633
Epoch 81
Validation prc-auc = 0.241861
Epoch 82
Validation prc-auc = 0.235965
Epoch 83
Validation prc-auc = 0.244638
Epoch 84
Loss = 2.7854e-01, PNorm = 40.1550, GNorm = 3.9273, lr_0 = 8.7691e-04
Validation prc-auc = 0.247906
Epoch 85
Validation prc-auc = 0.238752
Epoch 86
Validation prc-auc = 0.214737
Epoch 87
Validation prc-auc = 0.203499
Epoch 88
Validation prc-auc = 0.203468
Epoch 89
Loss = 4.0041e-01, PNorm = 40.1715, GNorm = 5.6104, lr_0 = 8.6941e-04
Validation prc-auc = 0.207150
Epoch 90
Validation prc-auc = 0.219070
Epoch 91
Validation prc-auc = 0.220043
Epoch 92
Validation prc-auc = 0.205451
Epoch 93
Validation prc-auc = 0.193243
Epoch 94
Loss = 3.5702e-01, PNorm = 40.1912, GNorm = 4.3299, lr_0 = 8.6198e-04
Validation prc-auc = 0.197663
Epoch 95
Validation prc-auc = 0.221448
Epoch 96
Validation prc-auc = 0.250505
Epoch 97
Validation prc-auc = 0.252761
Epoch 98
Validation prc-auc = 0.264694
Epoch 99
Loss = 2.9894e-01, PNorm = 40.2182, GNorm = 4.3559, lr_0 = 8.5461e-04
Validation prc-auc = 0.240403
Epoch 100
Validation prc-auc = 0.229137
Epoch 101
Validation prc-auc = 0.225387
Epoch 102
Validation prc-auc = 0.217787
Epoch 103
Validation prc-auc = 0.225009
Epoch 104
Loss = 4.1312e-01, PNorm = 40.2454, GNorm = 4.4384, lr_0 = 8.4730e-04
Validation prc-auc = 0.231777
Epoch 105
Validation prc-auc = 0.237669
Epoch 106
Validation prc-auc = 0.239359
Epoch 107
Validation prc-auc = 0.217026
Epoch 108
Validation prc-auc = 0.215986
Epoch 109
Loss = 3.2807e-01, PNorm = 40.2721, GNorm = 4.0818, lr_0 = 8.4006e-04
Validation prc-auc = 0.218590
Epoch 110
Validation prc-auc = 0.220002
Epoch 111
Validation prc-auc = 0.210549
Epoch 112
Validation prc-auc = 0.222593
Epoch 113
Validation prc-auc = 0.211458
Epoch 114
Loss = 2.1210e-01, PNorm = 40.2993, GNorm = 3.7347, lr_0 = 8.3288e-04
Validation prc-auc = 0.210641
Epoch 115
Validation prc-auc = 0.213697
Epoch 116
Validation prc-auc = 0.213222
Epoch 117
Validation prc-auc = 0.215326
Epoch 118
Validation prc-auc = 0.215531
Epoch 119
Loss = 2.6141e-01, PNorm = 40.3274, GNorm = 3.3748, lr_0 = 8.2576e-04
Validation prc-auc = 0.208002
Epoch 120
Validation prc-auc = 0.210025
Epoch 121
Validation prc-auc = 0.228798
Epoch 122
Validation prc-auc = 0.226562
Epoch 123
Validation prc-auc = 0.218594
Epoch 124
Loss = 2.7878e-01, PNorm = 40.3549, GNorm = 4.3292, lr_0 = 8.1870e-04
Validation prc-auc = 0.213576
Epoch 125
Validation prc-auc = 0.194347
Epoch 126
Validation prc-auc = 0.196778
Epoch 127
Validation prc-auc = 0.188805
Epoch 128
Validation prc-auc = 0.188355
Epoch 129
Loss = 4.0651e-01, PNorm = 40.3845, GNorm = 5.3203, lr_0 = 8.1170e-04
Validation prc-auc = 0.199956
Epoch 130
Validation prc-auc = 0.238140
Epoch 131
Validation prc-auc = 0.255610
Epoch 132
Validation prc-auc = 0.248171
Epoch 133
Validation prc-auc = 0.248307
Epoch 134
Loss = 2.8886e-01, PNorm = 40.4156, GNorm = 2.7521, lr_0 = 8.0476e-04
Validation prc-auc = 0.256836
Epoch 135
Validation prc-auc = 0.247215
Epoch 136
Validation prc-auc = 0.230282
Epoch 137
Validation prc-auc = 0.225172
Epoch 138
Validation prc-auc = 0.222352
Epoch 139
Loss = 1.6052e-01, PNorm = 40.4470, GNorm = 2.9300, lr_0 = 7.9788e-04
Validation prc-auc = 0.215425
Epoch 140
Validation prc-auc = 0.217731
Epoch 141
Validation prc-auc = 0.227421
Epoch 142
Validation prc-auc = 0.216974
Epoch 143
Validation prc-auc = 0.225518
Epoch 144
Loss = 2.3552e-01, PNorm = 40.4801, GNorm = 3.9703, lr_0 = 7.9106e-04
Validation prc-auc = 0.228631
Epoch 145
Validation prc-auc = 0.248714
Epoch 146
Validation prc-auc = 0.248708
Epoch 147
Validation prc-auc = 0.239288
Epoch 148
Validation prc-auc = 0.240753
Epoch 149
Loss = 2.2740e-01, PNorm = 40.5184, GNorm = 3.4126, lr_0 = 7.8430e-04
Validation prc-auc = 0.248540
Epoch 150
Validation prc-auc = 0.256734
Epoch 151
Validation prc-auc = 0.251615
Epoch 152
Validation prc-auc = 0.246431
Epoch 153
Validation prc-auc = 0.259447
Epoch 154
Loss = 2.3174e-01, PNorm = 40.5526, GNorm = 3.9355, lr_0 = 7.7759e-04
Validation prc-auc = 0.258007
Epoch 155
Validation prc-auc = 0.248774
Epoch 156
Validation prc-auc = 0.239432
Epoch 157
Validation prc-auc = 0.233410
Epoch 158
Validation prc-auc = 0.218122
Epoch 159
Loss = 1.3417e-01, PNorm = 40.5945, GNorm = 2.1931, lr_0 = 7.7095e-04
Validation prc-auc = 0.212476
Epoch 160
Validation prc-auc = 0.213018
Epoch 161
Validation prc-auc = 0.216496
Epoch 162
Validation prc-auc = 0.220105
Epoch 163
Validation prc-auc = 0.217969
Epoch 164
Loss = 2.6596e-01, PNorm = 40.6381, GNorm = 2.9803, lr_0 = 7.6436e-04
Validation prc-auc = 0.208105
Epoch 165
Validation prc-auc = 0.211142
Epoch 166
Validation prc-auc = 0.208344
Epoch 167
Validation prc-auc = 0.226820
Epoch 168
Validation prc-auc = 0.263953
Epoch 169
Loss = 2.2604e-01, PNorm = 40.6804, GNorm = 3.4379, lr_0 = 7.5782e-04
Validation prc-auc = 0.261277
Epoch 170
Validation prc-auc = 0.283523
Epoch 171
Validation prc-auc = 0.276633
Epoch 172
Validation prc-auc = 0.280226
Epoch 173
Validation prc-auc = 0.278426
Epoch 174
Loss = 2.1140e-01, PNorm = 40.7268, GNorm = 4.0900, lr_0 = 7.5134e-04
Validation prc-auc = 0.276763
Epoch 175
Validation prc-auc = 0.260388
Epoch 176
Validation prc-auc = 0.256818
Epoch 177
Validation prc-auc = 0.243167
Epoch 178
Validation prc-auc = 0.302172
Epoch 179
Loss = 2.5525e-01, PNorm = 40.7747, GNorm = 3.4098, lr_0 = 7.4492e-04
Validation prc-auc = 0.277385
Epoch 180
Validation prc-auc = 0.284836
Epoch 181
Validation prc-auc = 0.288600
Epoch 182
Validation prc-auc = 0.232660
Epoch 183
Validation prc-auc = 0.222621
Epoch 184
Loss = 2.6121e-01, PNorm = 40.8175, GNorm = 3.9316, lr_0 = 7.3855e-04
Validation prc-auc = 0.211130
Epoch 185
Validation prc-auc = 0.190683
Epoch 186
Validation prc-auc = 0.195086
Epoch 187
Validation prc-auc = 0.198736
Epoch 188
Validation prc-auc = 0.196162
Epoch 189
Loss = 3.4704e-01, PNorm = 40.8580, GNorm = 5.5722, lr_0 = 7.3224e-04
Validation prc-auc = 0.194411
Epoch 190
Validation prc-auc = 0.200027
Epoch 191
Validation prc-auc = 0.209381
Epoch 192
Validation prc-auc = 0.211405
Epoch 193
Validation prc-auc = 0.211287
Epoch 194
Loss = 2.4587e-01, PNorm = 40.9077, GNorm = 2.6624, lr_0 = 7.2598e-04
Validation prc-auc = 0.248191
Epoch 195
Validation prc-auc = 0.236848
Epoch 196
Validation prc-auc = 0.223991
Epoch 197
Validation prc-auc = 0.231646
Epoch 198
Validation prc-auc = 0.235860
Epoch 199
Loss = 2.6623e-01, PNorm = 40.9505, GNorm = 3.6320, lr_0 = 7.1977e-04
Validation prc-auc = 0.226428
Epoch 200
Validation prc-auc = 0.220947
Epoch 201
Validation prc-auc = 0.229738
Epoch 202
Validation prc-auc = 0.241291
Epoch 203
Validation prc-auc = 0.240980
Epoch 204
Loss = 1.7958e-01, PNorm = 40.9877, GNorm = 2.4777, lr_0 = 7.1362e-04
Validation prc-auc = 0.236842
Epoch 205
Validation prc-auc = 0.238880
Epoch 206
Validation prc-auc = 0.241212
Epoch 207
Validation prc-auc = 0.246772
Epoch 208
Validation prc-auc = 0.244643
Epoch 209
Loss = 1.7605e-01, PNorm = 41.0285, GNorm = 1.9792, lr_0 = 7.0752e-04
Validation prc-auc = 0.252283
Epoch 210
Validation prc-auc = 0.252838
Epoch 211
Validation prc-auc = 0.246718
Epoch 212
Validation prc-auc = 0.247377
Epoch 213
Validation prc-auc = 0.244950
Epoch 214
Loss = 1.1791e-01, PNorm = 41.0631, GNorm = 3.0063, lr_0 = 7.0147e-04
Validation prc-auc = 0.244062
Epoch 215
Validation prc-auc = 0.243484
Epoch 216
Validation prc-auc = 0.246493
Epoch 217
Validation prc-auc = 0.235422
Epoch 218
Validation prc-auc = 0.261252
Epoch 219
Loss = 1.8496e-01, PNorm = 41.1052, GNorm = 2.2004, lr_0 = 6.9548e-04
Validation prc-auc = 0.250303
Epoch 220
Validation prc-auc = 0.249883
Epoch 221
Validation prc-auc = 0.262213
Epoch 222
Validation prc-auc = 0.280532
Epoch 223
Validation prc-auc = 0.281769
Epoch 224
Loss = 1.7983e-01, PNorm = 41.1491, GNorm = 1.5709, lr_0 = 6.8953e-04
Validation prc-auc = 0.272775
Epoch 225
Validation prc-auc = 0.261208
Epoch 226
Validation prc-auc = 0.252438
Epoch 227
Validation prc-auc = 0.306166
Epoch 228
Validation prc-auc = 0.306199
Epoch 229
Loss = 1.2631e-01, PNorm = 41.1919, GNorm = 2.8569, lr_0 = 6.8364e-04
Validation prc-auc = 0.307267
Epoch 230
Validation prc-auc = 0.239978
Epoch 231
Validation prc-auc = 0.244702
Epoch 232
Validation prc-auc = 0.242587
Epoch 233
Validation prc-auc = 0.234101
Epoch 234
Loss = 1.2106e-01, PNorm = 41.2270, GNorm = 2.6444, lr_0 = 6.7779e-04
Validation prc-auc = 0.237201
Epoch 235
Validation prc-auc = 0.241100
Epoch 236
Validation prc-auc = 0.251771
Epoch 237
Validation prc-auc = 0.248737
Epoch 238
Validation prc-auc = 0.232672
Epoch 239
Loss = 1.7585e-01, PNorm = 41.2703, GNorm = 3.1100, lr_0 = 6.7200e-04
Validation prc-auc = 0.241549
Epoch 240
Validation prc-auc = 0.250585
Epoch 241
Validation prc-auc = 0.262138
Epoch 242
Validation prc-auc = 0.258865
Epoch 243
Validation prc-auc = 0.256954
Epoch 244
Loss = 2.7250e-01, PNorm = 41.3152, GNorm = 3.9619, lr_0 = 6.6625e-04
Validation prc-auc = 0.238491
Epoch 245
Validation prc-auc = 0.233477
Epoch 246
Validation prc-auc = 0.238748
Epoch 247
Validation prc-auc = 0.234419
Epoch 248
Validation prc-auc = 0.228068
Epoch 249
Loss = 1.3916e-01, PNorm = 41.3582, GNorm = 2.5142, lr_0 = 6.6056e-04
Validation prc-auc = 0.225820
Epoch 250
Validation prc-auc = 0.231800
Epoch 251
Validation prc-auc = 0.236723
Epoch 252
Validation prc-auc = 0.254269
Epoch 253
Validation prc-auc = 0.260388
Epoch 254
Loss = 1.9110e-01, PNorm = 41.3894, GNorm = 3.7221, lr_0 = 6.5491e-04
Validation prc-auc = 0.248617
Epoch 255
Validation prc-auc = 0.240137
Epoch 256
Validation prc-auc = 0.237271
Epoch 257
Validation prc-auc = 0.239709
Epoch 258
Validation prc-auc = 0.243669
Epoch 259
Loss = 1.7660e-01, PNorm = 41.4241, GNorm = 4.1860, lr_0 = 6.4931e-04
Validation prc-auc = 0.244543
Epoch 260
Validation prc-auc = 0.239977
Epoch 261
Validation prc-auc = 0.237750
Epoch 262
Validation prc-auc = 0.241387
Epoch 263
Validation prc-auc = 0.239956
Epoch 264
Loss = 7.6648e-02, PNorm = 41.4559, GNorm = 1.8425, lr_0 = 6.4376e-04
Validation prc-auc = 0.255225
Epoch 265
Validation prc-auc = 0.316178
Epoch 266
Validation prc-auc = 0.305714
Epoch 267
Validation prc-auc = 0.299610
Epoch 268
Validation prc-auc = 0.249511
Epoch 269
Loss = 1.2096e-01, PNorm = 41.4886, GNorm = 1.4397, lr_0 = 6.3826e-04
Validation prc-auc = 0.264980
Epoch 270
Validation prc-auc = 0.264582
Epoch 271
Validation prc-auc = 0.249643
Epoch 272
Validation prc-auc = 0.241021
Epoch 273
Validation prc-auc = 0.243618
Epoch 274
Loss = 1.0779e-01, PNorm = 41.5216, GNorm = 3.7259, lr_0 = 6.3280e-04
Validation prc-auc = 0.244279
Epoch 275
Validation prc-auc = 0.236134
Epoch 276
Validation prc-auc = 0.251226
Epoch 277
Validation prc-auc = 0.263531
Epoch 278
Validation prc-auc = 0.241357
Epoch 279
Loss = 1.0051e-01, PNorm = 41.5575, GNorm = 3.0706, lr_0 = 6.2739e-04
Validation prc-auc = 0.241963
Epoch 280
Validation prc-auc = 0.245676
Epoch 281
Validation prc-auc = 0.261492
Epoch 282
Validation prc-auc = 0.257172
Epoch 283
Validation prc-auc = 0.247705
Epoch 284
Loss = 1.0861e-01, PNorm = 41.5941, GNorm = 2.7080, lr_0 = 6.2203e-04
Validation prc-auc = 0.249882
Epoch 285
Validation prc-auc = 0.250418
Epoch 286
Validation prc-auc = 0.262871
Epoch 287
Validation prc-auc = 0.314658
Epoch 288
Validation prc-auc = 0.274422
Epoch 289
Loss = 1.3462e-01, PNorm = 41.6300, GNorm = 2.6575, lr_0 = 6.1671e-04
Validation prc-auc = 0.268971
Epoch 290
Validation prc-auc = 0.255152
Epoch 291
Validation prc-auc = 0.251448
Epoch 292
Validation prc-auc = 0.250597
Epoch 293
Validation prc-auc = 0.242307
Epoch 294
Loss = 1.7724e-01, PNorm = 41.6642, GNorm = 1.8472, lr_0 = 6.1144e-04
Validation prc-auc = 0.232369
Epoch 295
Validation prc-auc = 0.224979
Epoch 296
Validation prc-auc = 0.211303
Epoch 297
Validation prc-auc = 0.208972
Epoch 298
Validation prc-auc = 0.218500
Epoch 299
Loss = 1.0812e-01, PNorm = 41.6949, GNorm = 2.2666, lr_0 = 6.0621e-04
Validation prc-auc = 0.226565
Model 0 best validation prc-auc = 0.399435 on epoch 7
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.483108
Ensemble test prc-auc = 0.483108
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.091161
Epoch 1
Validation prc-auc = 0.095431
Epoch 2
Validation prc-auc = 0.124283
Epoch 3
Validation prc-auc = 0.199780
Epoch 4
Loss = 1.8266e+00, PNorm = 39.7806, GNorm = 15.4584, lr_0 = 6.5000e-04
Validation prc-auc = 0.273068
Epoch 5
Validation prc-auc = 0.326398
Epoch 6
Validation prc-auc = 0.379021
Epoch 7
Validation prc-auc = 0.363527
Epoch 8
Validation prc-auc = 0.352296
Epoch 9
Loss = 1.7238e+00, PNorm = 39.8129, GNorm = 13.8008, lr_0 = 9.9743e-04
Validation prc-auc = 0.401181
Epoch 10
Validation prc-auc = 0.417347
Epoch 11
Validation prc-auc = 0.370783
Epoch 12
Validation prc-auc = 0.370102
Epoch 13
Validation prc-auc = 0.315229
Epoch 14
Loss = 1.3489e+00, PNorm = 39.8470, GNorm = 15.7046, lr_0 = 9.8890e-04
Validation prc-auc = 0.335730
Epoch 15
Validation prc-auc = 0.287005
Epoch 16
Validation prc-auc = 0.251143
Epoch 17
Validation prc-auc = 0.221141
Epoch 18
Validation prc-auc = 0.208137
Epoch 19
Loss = 1.0531e+00, PNorm = 39.8741, GNorm = 12.8136, lr_0 = 9.8045e-04
Validation prc-auc = 0.218400
Epoch 20
Validation prc-auc = 0.243294
Epoch 21
Validation prc-auc = 0.343515
Epoch 22
Validation prc-auc = 0.375847
Epoch 23
Validation prc-auc = 0.394469
Epoch 24
Loss = 1.1292e+00, PNorm = 39.8972, GNorm = 7.6610, lr_0 = 9.7207e-04
Validation prc-auc = 0.335886
Epoch 25
Validation prc-auc = 0.360821
Epoch 26
Validation prc-auc = 0.366189
Epoch 27
Validation prc-auc = 0.359367
Epoch 28
Validation prc-auc = 0.381910
Epoch 29
Loss = 9.4260e-01, PNorm = 39.9173, GNorm = 10.6620, lr_0 = 9.6376e-04
Validation prc-auc = 0.391685
Epoch 30
Validation prc-auc = 0.352293
Epoch 31
Validation prc-auc = 0.378207
Epoch 32
Validation prc-auc = 0.340966
Epoch 33
Validation prc-auc = 0.345019
Epoch 34
Loss = 5.5185e-01, PNorm = 39.9393, GNorm = 7.4613, lr_0 = 9.5552e-04
Validation prc-auc = 0.339961
Epoch 35
Validation prc-auc = 0.345121
Epoch 36
Validation prc-auc = 0.359613
Epoch 37
Validation prc-auc = 0.337463
Epoch 38
Validation prc-auc = 0.292801
Epoch 39
Loss = 7.4145e-01, PNorm = 39.9587, GNorm = 9.4092, lr_0 = 9.4735e-04
Validation prc-auc = 0.248006
Epoch 40
Validation prc-auc = 0.260215
Epoch 41
Validation prc-auc = 0.251701
Epoch 42
Validation prc-auc = 0.250440
Epoch 43
Validation prc-auc = 0.258313
Epoch 44
Loss = 4.9758e-01, PNorm = 39.9786, GNorm = 5.7304, lr_0 = 9.3925e-04
Validation prc-auc = 0.221450
Epoch 45
Validation prc-auc = 0.209933
Epoch 46
Validation prc-auc = 0.212235
Epoch 47
Validation prc-auc = 0.210880
Epoch 48
Validation prc-auc = 0.229049
Epoch 49
Loss = 5.4555e-01, PNorm = 39.9951, GNorm = 7.4917, lr_0 = 9.3122e-04
Validation prc-auc = 0.249347
Epoch 50
Validation prc-auc = 0.263006
Epoch 51
Validation prc-auc = 0.271258
Epoch 52
Validation prc-auc = 0.265557
Epoch 53
Validation prc-auc = 0.245303
Epoch 54
Loss = 4.3601e-01, PNorm = 40.0179, GNorm = 6.2443, lr_0 = 9.2326e-04
Validation prc-auc = 0.261098
Epoch 55
Validation prc-auc = 0.283281
Epoch 56
Validation prc-auc = 0.285001
Epoch 57
Validation prc-auc = 0.277696
Epoch 58
Validation prc-auc = 0.269635
Epoch 59
Loss = 4.7548e-01, PNorm = 40.0292, GNorm = 4.2182, lr_0 = 9.1537e-04
Validation prc-auc = 0.271560
Epoch 60
Validation prc-auc = 0.281229
Epoch 61
Validation prc-auc = 0.267522
Epoch 62
Validation prc-auc = 0.255787
Epoch 63
Validation prc-auc = 0.268835
Epoch 64
Loss = 4.3730e-01, PNorm = 40.0440, GNorm = 5.1525, lr_0 = 9.0754e-04
Validation prc-auc = 0.259717
Epoch 65
Validation prc-auc = 0.265944
Epoch 66
Validation prc-auc = 0.268505
Epoch 67
Validation prc-auc = 0.259755
Epoch 68
Validation prc-auc = 0.271797
Epoch 69
Loss = 4.9329e-01, PNorm = 40.0565, GNorm = 4.3260, lr_0 = 8.9978e-04
Validation prc-auc = 0.288622
Epoch 70
Validation prc-auc = 0.301828
Epoch 71
Validation prc-auc = 0.293368
Epoch 72
Validation prc-auc = 0.308961
Epoch 73
Validation prc-auc = 0.303415
Epoch 74
Loss = 4.0352e-01, PNorm = 40.0693, GNorm = 3.6290, lr_0 = 8.9209e-04
Validation prc-auc = 0.316928
Epoch 75
Validation prc-auc = 0.288609
Epoch 76
Validation prc-auc = 0.255158
Epoch 77
Validation prc-auc = 0.257327
Epoch 78
Validation prc-auc = 0.244836
Epoch 79
Loss = 4.2821e-01, PNorm = 40.0772, GNorm = 6.5633, lr_0 = 8.8447e-04
Validation prc-auc = 0.236173
Epoch 80
Validation prc-auc = 0.211114
Epoch 81
Validation prc-auc = 0.187585
Epoch 82
Validation prc-auc = 0.179480
Epoch 83
Validation prc-auc = 0.177625
Epoch 84
Loss = 3.5778e-01, PNorm = 40.0861, GNorm = 6.4347, lr_0 = 8.7691e-04
Validation prc-auc = 0.183948
Epoch 85
Validation prc-auc = 0.174282
Epoch 86
Validation prc-auc = 0.180164
Epoch 87
Validation prc-auc = 0.193495
Epoch 88
Validation prc-auc = 0.229512
Epoch 89
Loss = 4.1372e-01, PNorm = 40.0968, GNorm = 6.2295, lr_0 = 8.6941e-04
Validation prc-auc = 0.249660
Epoch 90
Validation prc-auc = 0.245264
Epoch 91
Validation prc-auc = 0.263825
Epoch 92
Validation prc-auc = 0.279396
Epoch 93
Validation prc-auc = 0.272561
Epoch 94
Loss = 3.5253e-01, PNorm = 40.1106, GNorm = 4.8459, lr_0 = 8.6198e-04
Validation prc-auc = 0.260767
Epoch 95
Validation prc-auc = 0.257512
Epoch 96
Validation prc-auc = 0.253745
Epoch 97
Validation prc-auc = 0.252807
Epoch 98
Validation prc-auc = 0.257596
Epoch 99
Loss = 3.0107e-01, PNorm = 40.1250, GNorm = 5.2084, lr_0 = 8.5461e-04
Validation prc-auc = 0.251498
Epoch 100
Validation prc-auc = 0.244232
Epoch 101
Validation prc-auc = 0.237658
Epoch 102
Validation prc-auc = 0.241734
Epoch 103
Validation prc-auc = 0.240879
Epoch 104
Loss = 4.8374e-01, PNorm = 40.1405, GNorm = 3.8893, lr_0 = 8.4730e-04
Validation prc-auc = 0.225514
Epoch 105
Validation prc-auc = 0.225408
Epoch 106
Validation prc-auc = 0.228660
Epoch 107
Validation prc-auc = 0.223113
Epoch 108
Validation prc-auc = 0.220445
Epoch 109
Loss = 3.4036e-01, PNorm = 40.1570, GNorm = 3.9106, lr_0 = 8.4006e-04
Validation prc-auc = 0.229095
Epoch 110
Validation prc-auc = 0.215689
Epoch 111
Validation prc-auc = 0.217754
Epoch 112
Validation prc-auc = 0.219622
Epoch 113
Validation prc-auc = 0.224919
Epoch 114
Loss = 3.0477e-01, PNorm = 40.1747, GNorm = 2.9446, lr_0 = 8.3288e-04
Validation prc-auc = 0.224492
Epoch 115
Validation prc-auc = 0.235685
Epoch 116
Validation prc-auc = 0.228654
Epoch 117
Validation prc-auc = 0.213287
Epoch 118
Validation prc-auc = 0.215714
Epoch 119
Loss = 3.2668e-01, PNorm = 40.1914, GNorm = 3.3651, lr_0 = 8.2576e-04
Validation prc-auc = 0.223444
Epoch 120
Validation prc-auc = 0.231571
Epoch 121
Validation prc-auc = 0.224916
Epoch 122
Validation prc-auc = 0.215538
Epoch 123
Validation prc-auc = 0.216007
Epoch 124
Loss = 2.8676e-01, PNorm = 40.2064, GNorm = 3.0129, lr_0 = 8.1870e-04
Validation prc-auc = 0.213159
Epoch 125
Validation prc-auc = 0.212682
Epoch 126
Validation prc-auc = 0.211828
Epoch 127
Validation prc-auc = 0.209938
Epoch 128
Validation prc-auc = 0.207051
Epoch 129
Loss = 2.7746e-01, PNorm = 40.2215, GNorm = 2.4341, lr_0 = 8.1170e-04
Validation prc-auc = 0.202532
Epoch 130
Validation prc-auc = 0.205615
Epoch 131
Validation prc-auc = 0.211615
Epoch 132
Validation prc-auc = 0.219313
Epoch 133
Validation prc-auc = 0.214172
Epoch 134
Loss = 2.9658e-01, PNorm = 40.2406, GNorm = 4.0134, lr_0 = 8.0476e-04
Validation prc-auc = 0.209532
Epoch 135
Validation prc-auc = 0.224118
Epoch 136
Validation prc-auc = 0.215984
Epoch 137
Validation prc-auc = 0.216907
Epoch 138
Validation prc-auc = 0.210814
Epoch 139
Loss = 3.0836e-01, PNorm = 40.2643, GNorm = 4.7495, lr_0 = 7.9788e-04
Validation prc-auc = 0.230451
Epoch 140
Validation prc-auc = 0.247501
Epoch 141
Validation prc-auc = 0.231054
Epoch 142
Validation prc-auc = 0.201026
Epoch 143
Validation prc-auc = 0.212111
Epoch 144
Loss = 3.5412e-01, PNorm = 40.2881, GNorm = 5.1742, lr_0 = 7.9106e-04
Validation prc-auc = 0.219700
Epoch 145
Validation prc-auc = 0.230845
Epoch 146
Validation prc-auc = 0.220810
Epoch 147
Validation prc-auc = 0.226138
Epoch 148
Validation prc-auc = 0.235403
Epoch 149
Loss = 2.2603e-01, PNorm = 40.3154, GNorm = 2.7197, lr_0 = 7.8430e-04
Validation prc-auc = 0.242092
Epoch 150
Validation prc-auc = 0.240712
Epoch 151
Validation prc-auc = 0.240200
Epoch 152
Validation prc-auc = 0.232185
Epoch 153
Validation prc-auc = 0.232395
Epoch 154
Loss = 3.2269e-01, PNorm = 40.3473, GNorm = 5.2250, lr_0 = 7.7759e-04
Validation prc-auc = 0.224063
Epoch 155
Validation prc-auc = 0.213094
Epoch 156
Validation prc-auc = 0.202479
Epoch 157
Validation prc-auc = 0.201869
Epoch 158
Validation prc-auc = 0.211925
Epoch 159
Loss = 2.4750e-01, PNorm = 40.3832, GNorm = 6.3439, lr_0 = 7.7095e-04
Validation prc-auc = 0.212564
Epoch 160
Validation prc-auc = 0.213983
Epoch 161
Validation prc-auc = 0.203042
Epoch 162
Validation prc-auc = 0.217506
Epoch 163
Validation prc-auc = 0.229557
Epoch 164
Loss = 2.3735e-01, PNorm = 40.4143, GNorm = 3.1091, lr_0 = 7.6436e-04
Validation prc-auc = 0.246170
Epoch 165
Validation prc-auc = 0.244076
Epoch 166
Validation prc-auc = 0.237426
Epoch 167
Validation prc-auc = 0.236663
Epoch 168
Validation prc-auc = 0.266431
Epoch 169
Loss = 2.1904e-01, PNorm = 40.4433, GNorm = 3.9113, lr_0 = 7.5782e-04
Validation prc-auc = 0.252054
Epoch 170
Validation prc-auc = 0.266219
Epoch 171
Validation prc-auc = 0.277638
Epoch 172
Validation prc-auc = 0.281529
Epoch 173
Validation prc-auc = 0.302009
Epoch 174
Loss = 1.9694e-01, PNorm = 40.4810, GNorm = 2.3573, lr_0 = 7.5134e-04
Validation prc-auc = 0.274314
Epoch 175
Validation prc-auc = 0.275777
Epoch 176
Validation prc-auc = 0.276021
Epoch 177
Validation prc-auc = 0.268648
Epoch 178
Validation prc-auc = 0.252849
Epoch 179
Loss = 2.5007e-01, PNorm = 40.5124, GNorm = 3.1024, lr_0 = 7.4492e-04
Validation prc-auc = 0.253468
Epoch 180
Validation prc-auc = 0.245421
Epoch 181
Validation prc-auc = 0.241943
Epoch 182
Validation prc-auc = 0.237741
Epoch 183
Validation prc-auc = 0.226577
Epoch 184
Loss = 3.8164e-01, PNorm = 40.5487, GNorm = 2.7572, lr_0 = 7.3855e-04
Validation prc-auc = 0.227837
Epoch 185
Validation prc-auc = 0.222454
Epoch 186
Validation prc-auc = 0.226623
Epoch 187
Validation prc-auc = 0.219760
Epoch 188
Validation prc-auc = 0.206463
Epoch 189
Loss = 2.7961e-01, PNorm = 40.5774, GNorm = 3.0605, lr_0 = 7.3224e-04
Validation prc-auc = 0.210303
Epoch 190
Validation prc-auc = 0.222779
Epoch 191
Validation prc-auc = 0.233239
Epoch 192
Validation prc-auc = 0.235799
Epoch 193
Validation prc-auc = 0.230321
Epoch 194
Loss = 2.7740e-01, PNorm = 40.6220, GNorm = 3.5952, lr_0 = 7.2598e-04
Validation prc-auc = 0.227598
Epoch 195
Validation prc-auc = 0.226343
Epoch 196
Validation prc-auc = 0.220520
Epoch 197
Validation prc-auc = 0.227154
Epoch 198
Validation prc-auc = 0.224565
Epoch 199
Loss = 2.5673e-01, PNorm = 40.6635, GNorm = 3.0240, lr_0 = 7.1977e-04
Validation prc-auc = 0.221001
Epoch 200
Validation prc-auc = 0.224321
Epoch 201
Validation prc-auc = 0.226441
Epoch 202
Validation prc-auc = 0.221892
Epoch 203
Validation prc-auc = 0.232465
Epoch 204
Loss = 1.5366e-01, PNorm = 40.7089, GNorm = 2.8143, lr_0 = 7.1362e-04
Validation prc-auc = 0.243169
Epoch 205
Validation prc-auc = 0.246997
Epoch 206
Validation prc-auc = 0.253292
Epoch 207
Validation prc-auc = 0.258313
Epoch 208
Validation prc-auc = 0.266181
Epoch 209
Loss = 1.7773e-01, PNorm = 40.7453, GNorm = 3.8767, lr_0 = 7.0752e-04
Validation prc-auc = 0.261050
Epoch 210
Validation prc-auc = 0.265246
Epoch 211
Validation prc-auc = 0.259810
Epoch 212
Validation prc-auc = 0.274664
Epoch 213
Validation prc-auc = 0.290225
Epoch 214
Loss = 1.8129e-01, PNorm = 40.7890, GNorm = 2.4837, lr_0 = 7.0147e-04
Validation prc-auc = 0.293085
Epoch 215
Validation prc-auc = 0.287464
Epoch 216
Validation prc-auc = 0.281380
Epoch 217
Validation prc-auc = 0.259981
Epoch 218
Validation prc-auc = 0.258425
Epoch 219
Loss = 2.2843e-01, PNorm = 40.8286, GNorm = 2.6674, lr_0 = 6.9548e-04
Validation prc-auc = 0.254674
Epoch 220
Validation prc-auc = 0.254943
Epoch 221
Validation prc-auc = 0.240958
Epoch 222
Validation prc-auc = 0.249915
Epoch 223
Validation prc-auc = 0.259088
Epoch 224
Loss = 1.2480e-01, PNorm = 40.8730, GNorm = 2.2173, lr_0 = 6.8953e-04
Validation prc-auc = 0.255435
Epoch 225
Validation prc-auc = 0.254340
Epoch 226
Validation prc-auc = 0.259635
Epoch 227
Validation prc-auc = 0.255356
Epoch 228
Validation prc-auc = 0.249100
Epoch 229
Loss = 1.5738e-01, PNorm = 40.9195, GNorm = 3.4825, lr_0 = 6.8364e-04
Validation prc-auc = 0.259230
Epoch 230
Validation prc-auc = 0.281939
Epoch 231
Validation prc-auc = 0.276535
Epoch 232
Validation prc-auc = 0.250252
Epoch 233
Validation prc-auc = 0.249190
Epoch 234
Loss = 1.3162e-01, PNorm = 40.9651, GNorm = 1.7350, lr_0 = 6.7779e-04
Validation prc-auc = 0.263050
Epoch 235
Validation prc-auc = 0.259316
Epoch 236
Validation prc-auc = 0.257538
Epoch 237
Validation prc-auc = 0.271462
Epoch 238
Validation prc-auc = 0.255802
Epoch 239
Loss = 2.0765e-01, PNorm = 41.0124, GNorm = 3.5044, lr_0 = 6.7200e-04
Validation prc-auc = 0.231625
Epoch 240
Validation prc-auc = 0.251047
Epoch 241
Validation prc-auc = 0.233362
Epoch 242
Validation prc-auc = 0.237638
Epoch 243
Validation prc-auc = 0.240811
Epoch 244
Loss = 1.6273e-01, PNorm = 41.0583, GNorm = 3.3179, lr_0 = 6.6625e-04
Validation prc-auc = 0.237566
Epoch 245
Validation prc-auc = 0.240782
Epoch 246
Validation prc-auc = 0.246177
Epoch 247
Validation prc-auc = 0.261953
Epoch 248
Validation prc-auc = 0.313579
Epoch 249
Loss = 1.7437e-01, PNorm = 41.0997, GNorm = 3.1819, lr_0 = 6.6056e-04
Validation prc-auc = 0.268112
Epoch 250
Validation prc-auc = 0.292009
Epoch 251
Validation prc-auc = 0.285432
Epoch 252
Validation prc-auc = 0.289502
Epoch 253
Validation prc-auc = 0.288360
Epoch 254
Loss = 1.1069e-01, PNorm = 41.1342, GNorm = 2.1666, lr_0 = 6.5491e-04
Validation prc-auc = 0.291894
Epoch 255
Validation prc-auc = 0.297941
Epoch 256
Validation prc-auc = 0.319736
Epoch 257
Validation prc-auc = 0.318087
Epoch 258
Validation prc-auc = 0.319926
Epoch 259
Loss = 1.4739e-01, PNorm = 41.1719, GNorm = 1.8237, lr_0 = 6.4931e-04
Validation prc-auc = 0.313079
Epoch 260
Validation prc-auc = 0.310650
Epoch 261
Validation prc-auc = 0.314006
Epoch 262
Validation prc-auc = 0.304545
Epoch 263
Validation prc-auc = 0.293071
Epoch 264
Loss = 1.2346e-01, PNorm = 41.2143, GNorm = 2.6086, lr_0 = 6.4376e-04
Validation prc-auc = 0.282252
Epoch 265
Validation prc-auc = 0.275379
Epoch 266
Validation prc-auc = 0.267056
Epoch 267
Validation prc-auc = 0.269898
Epoch 268
Validation prc-auc = 0.278318
Epoch 269
Loss = 1.8838e-01, PNorm = 41.2592, GNorm = 3.1170, lr_0 = 6.3826e-04
Validation prc-auc = 0.284209
Epoch 270
Validation prc-auc = 0.277741
Epoch 271
Validation prc-auc = 0.279992
Epoch 272
Validation prc-auc = 0.275137
Epoch 273
Validation prc-auc = 0.282128
Epoch 274
Loss = 1.2744e-01, PNorm = 41.3045, GNorm = 1.2495, lr_0 = 6.3280e-04
Validation prc-auc = 0.293093
Epoch 275
Validation prc-auc = 0.293347
Epoch 276
Validation prc-auc = 0.285038
Epoch 277
Validation prc-auc = 0.289444
Epoch 278
Validation prc-auc = 0.284917
Epoch 279
Loss = 1.5338e-01, PNorm = 41.3474, GNorm = 2.4954, lr_0 = 6.2739e-04
Validation prc-auc = 0.280895
Epoch 280
Validation prc-auc = 0.274163
Epoch 281
Validation prc-auc = 0.261967
Epoch 282
Validation prc-auc = 0.255795
Epoch 283
Validation prc-auc = 0.266872
Epoch 284
Loss = 1.2626e-01, PNorm = 41.3945, GNorm = 1.9656, lr_0 = 6.2203e-04
Validation prc-auc = 0.236518
Epoch 285
Validation prc-auc = 0.235720
Epoch 286
Validation prc-auc = 0.235497
Epoch 287
Validation prc-auc = 0.238654
Epoch 288
Validation prc-auc = 0.241861
Epoch 289
Loss = 9.2790e-02, PNorm = 41.4306, GNorm = 2.3030, lr_0 = 6.1671e-04
Validation prc-auc = 0.243668
Epoch 290
Validation prc-auc = 0.245071
Epoch 291
Validation prc-auc = 0.256593
Epoch 292
Validation prc-auc = 0.259917
Epoch 293
Validation prc-auc = 0.263207
Epoch 294
Loss = 1.9677e-01, PNorm = 41.4654, GNorm = 2.5308, lr_0 = 6.1144e-04
Validation prc-auc = 0.253869
Epoch 295
Validation prc-auc = 0.251701
Epoch 296
Validation prc-auc = 0.245935
Epoch 297
Validation prc-auc = 0.225952
Epoch 298
Validation prc-auc = 0.233565
Epoch 299
Loss = 1.9549e-01, PNorm = 41.4988, GNorm = 4.0444, lr_0 = 6.0621e-04
Validation prc-auc = 0.221708
Model 0 best validation prc-auc = 0.417347 on epoch 10
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.464655
Ensemble test prc-auc = 0.464655
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.093036
Epoch 1
Validation prc-auc = 0.094311
Epoch 2
Validation prc-auc = 0.134582
Epoch 3
Validation prc-auc = 0.242569
Epoch 4
Loss = 1.7723e+00, PNorm = 39.7798, GNorm = 24.3523, lr_0 = 6.5000e-04
Validation prc-auc = 0.299955
Epoch 5
Validation prc-auc = 0.318772
Epoch 6
Validation prc-auc = 0.321906
Epoch 7
Validation prc-auc = 0.321490
Epoch 8
Validation prc-auc = 0.330742
Epoch 9
Loss = 1.7900e+00, PNorm = 39.8085, GNorm = 20.2524, lr_0 = 9.9743e-04
Validation prc-auc = 0.312864
Epoch 10
Validation prc-auc = 0.315141
Epoch 11
Validation prc-auc = 0.359665
Epoch 12
Validation prc-auc = 0.331264
Epoch 13
Validation prc-auc = 0.273255
Epoch 14
Loss = 1.3146e+00, PNorm = 39.8428, GNorm = 17.5285, lr_0 = 9.8890e-04
Validation prc-auc = 0.263069
Epoch 15
Validation prc-auc = 0.273844
Epoch 16
Validation prc-auc = 0.315344
Epoch 17
Validation prc-auc = 0.326753
Epoch 18
Validation prc-auc = 0.352113
Epoch 19
Loss = 7.3746e-01, PNorm = 39.8745, GNorm = 7.7936, lr_0 = 9.8045e-04
Validation prc-auc = 0.387714
Epoch 20
Validation prc-auc = 0.394232
Epoch 21
Validation prc-auc = 0.412443
Epoch 22
Validation prc-auc = 0.329547
Epoch 23
Validation prc-auc = 0.344414
Epoch 24
Loss = 7.5841e-01, PNorm = 39.9022, GNorm = 10.7457, lr_0 = 9.7207e-04
Validation prc-auc = 0.325079
Epoch 25
Validation prc-auc = 0.327278
Epoch 26
Validation prc-auc = 0.290780
Epoch 27
Validation prc-auc = 0.251603
Epoch 28
Validation prc-auc = 0.233339
Epoch 29
Loss = 7.6731e-01, PNorm = 39.9238, GNorm = 11.2467, lr_0 = 9.6376e-04
Validation prc-auc = 0.213928
Epoch 30
Validation prc-auc = 0.244515
Epoch 31
Validation prc-auc = 0.257857
Epoch 32
Validation prc-auc = 0.256464
Epoch 33
Validation prc-auc = 0.265096
Epoch 34
Loss = 5.4865e-01, PNorm = 39.9429, GNorm = 7.4208, lr_0 = 9.5552e-04
Validation prc-auc = 0.279632
Epoch 35
Validation prc-auc = 0.282486
Epoch 36
Validation prc-auc = 0.260327
Epoch 37
Validation prc-auc = 0.259162
Epoch 38
Validation prc-auc = 0.245752
Epoch 39
Loss = 5.9670e-01, PNorm = 39.9597, GNorm = 13.4834, lr_0 = 9.4735e-04
Validation prc-auc = 0.239271
Epoch 40
Validation prc-auc = 0.228514
Epoch 41
Validation prc-auc = 0.224956
Epoch 42
Validation prc-auc = 0.191343
Epoch 43
Validation prc-auc = 0.182129
Epoch 44
Loss = 4.4203e-01, PNorm = 39.9758, GNorm = 7.3310, lr_0 = 9.3925e-04
Validation prc-auc = 0.196559
Epoch 45
Validation prc-auc = 0.211802
Epoch 46
Validation prc-auc = 0.229012
Epoch 47
Validation prc-auc = 0.248088
Epoch 48
Validation prc-auc = 0.262341
Epoch 49
Loss = 5.9126e-01, PNorm = 39.9949, GNorm = 6.4626, lr_0 = 9.3122e-04
Validation prc-auc = 0.288897
Epoch 50
Validation prc-auc = 0.279468
Epoch 51
Validation prc-auc = 0.267388
Epoch 52
Validation prc-auc = 0.259429
Epoch 53
Validation prc-auc = 0.229200
Epoch 54
Loss = 6.0921e-01, PNorm = 40.0148, GNorm = 7.7071, lr_0 = 9.2326e-04
Validation prc-auc = 0.215028
Epoch 55
Validation prc-auc = 0.217477
Epoch 56
Validation prc-auc = 0.201687
Epoch 57
Validation prc-auc = 0.189481
Epoch 58
Validation prc-auc = 0.190628
Epoch 59
Loss = 4.4664e-01, PNorm = 40.0361, GNorm = 5.2248, lr_0 = 9.1537e-04
Validation prc-auc = 0.204168
Epoch 60
Validation prc-auc = 0.213667
Epoch 61
Validation prc-auc = 0.256303
Epoch 62
Validation prc-auc = 0.277353
Epoch 63
Validation prc-auc = 0.272050
Epoch 64
Loss = 3.2868e-01, PNorm = 40.0577, GNorm = 4.7278, lr_0 = 9.0754e-04
Validation prc-auc = 0.286580
Epoch 65
Validation prc-auc = 0.294583
Epoch 66
Validation prc-auc = 0.290346
Epoch 67
Validation prc-auc = 0.270726
Epoch 68
Validation prc-auc = 0.258081
Epoch 69
Loss = 5.1367e-01, PNorm = 40.0760, GNorm = 3.9876, lr_0 = 8.9978e-04
Validation prc-auc = 0.216756
Epoch 70
Validation prc-auc = 0.198058
Epoch 71
Validation prc-auc = 0.207675
Epoch 72
Validation prc-auc = 0.224491
Epoch 73
Validation prc-auc = 0.231545
Epoch 74
Loss = 2.9493e-01, PNorm = 40.0932, GNorm = 5.1661, lr_0 = 8.9209e-04
Validation prc-auc = 0.228629
Epoch 75
Validation prc-auc = 0.226844
Epoch 76
Validation prc-auc = 0.209235
Epoch 77
Validation prc-auc = 0.210437
Epoch 78
Validation prc-auc = 0.202320
Epoch 79
Loss = 3.5527e-01, PNorm = 40.1068, GNorm = 4.6529, lr_0 = 8.8447e-04
Validation prc-auc = 0.224863
Epoch 80
Validation prc-auc = 0.209750
Epoch 81
Validation prc-auc = 0.189277
Epoch 82
Validation prc-auc = 0.189819
Epoch 83
Validation prc-auc = 0.196669
Epoch 84
Loss = 2.8972e-01, PNorm = 40.1191, GNorm = 4.6748, lr_0 = 8.7691e-04
Validation prc-auc = 0.205511
Epoch 85
Validation prc-auc = 0.230359
Epoch 86
Validation prc-auc = 0.233249
Epoch 87
Validation prc-auc = 0.242161
Epoch 88
Validation prc-auc = 0.241431
Epoch 89
Loss = 5.8647e-01, PNorm = 40.1310, GNorm = 8.0479, lr_0 = 8.6941e-04
Validation prc-auc = 0.234377
Epoch 90
Validation prc-auc = 0.247592
Epoch 91
Validation prc-auc = 0.238701
Epoch 92
Validation prc-auc = 0.237297
Epoch 93
Validation prc-auc = 0.224683
Epoch 94
Loss = 2.7842e-01, PNorm = 40.1428, GNorm = 3.6829, lr_0 = 8.6198e-04
Validation prc-auc = 0.220418
Epoch 95
Validation prc-auc = 0.213311
Epoch 96
Validation prc-auc = 0.213730
Epoch 97
Validation prc-auc = 0.216109
Epoch 98
Validation prc-auc = 0.207589
Epoch 99
Loss = 3.0305e-01, PNorm = 40.1554, GNorm = 5.1792, lr_0 = 8.5461e-04
Validation prc-auc = 0.198167
Epoch 100
Validation prc-auc = 0.195775
Epoch 101
Validation prc-auc = 0.191541
Epoch 102
Validation prc-auc = 0.185622
Epoch 103
Validation prc-auc = 0.182900
Epoch 104
Loss = 4.1480e-01, PNorm = 40.1693, GNorm = 4.8786, lr_0 = 8.4730e-04
Validation prc-auc = 0.195208
Epoch 105
Validation prc-auc = 0.199979
Epoch 106
Validation prc-auc = 0.194909
Epoch 107
Validation prc-auc = 0.203255
Epoch 108
Validation prc-auc = 0.203333
Epoch 109
Loss = 3.9600e-01, PNorm = 40.1805, GNorm = 3.9734, lr_0 = 8.4006e-04
Validation prc-auc = 0.208067
Epoch 110
Validation prc-auc = 0.209253
Epoch 111
Validation prc-auc = 0.211101
Epoch 112
Validation prc-auc = 0.236962
Epoch 113
Validation prc-auc = 0.238039
Epoch 114
Loss = 3.8744e-01, PNorm = 40.1931, GNorm = 4.8204, lr_0 = 8.3288e-04
Validation prc-auc = 0.243802
Epoch 115
Validation prc-auc = 0.227192
Epoch 116
Validation prc-auc = 0.214234
Epoch 117
Validation prc-auc = 0.202818
Epoch 118
Validation prc-auc = 0.195705
Epoch 119
Loss = 2.8498e-01, PNorm = 40.2070, GNorm = 4.8906, lr_0 = 8.2576e-04
Validation prc-auc = 0.196890
Epoch 120
Validation prc-auc = 0.203095
Epoch 121
Validation prc-auc = 0.209492
Epoch 122
Validation prc-auc = 0.211037
Epoch 123
Validation prc-auc = 0.215633
Epoch 124
Loss = 3.2966e-01, PNorm = 40.2202, GNorm = 4.2878, lr_0 = 8.1870e-04
Validation prc-auc = 0.215375
Epoch 125
Validation prc-auc = 0.213665
Epoch 126
Validation prc-auc = 0.227081
Epoch 127
Validation prc-auc = 0.228620
Epoch 128
Validation prc-auc = 0.224962
Epoch 129
Loss = 3.2972e-01, PNorm = 40.2320, GNorm = 5.9729, lr_0 = 8.1170e-04
Validation prc-auc = 0.223187
Epoch 130
Validation prc-auc = 0.231279
Epoch 131
Validation prc-auc = 0.228580
Epoch 132
Validation prc-auc = 0.221987
Epoch 133
Validation prc-auc = 0.220331
Epoch 134
Loss = 3.8292e-01, PNorm = 40.2455, GNorm = 4.0756, lr_0 = 8.0476e-04
Validation prc-auc = 0.219486
Epoch 135
Validation prc-auc = 0.221930
Epoch 136
Validation prc-auc = 0.214434
Epoch 137
Validation prc-auc = 0.223979
Epoch 138
Validation prc-auc = 0.230503
Epoch 139
Loss = 2.3303e-01, PNorm = 40.2621, GNorm = 4.4659, lr_0 = 7.9788e-04
Validation prc-auc = 0.237786
Epoch 140
Validation prc-auc = 0.237228
Epoch 141
Validation prc-auc = 0.226521
Epoch 142
Validation prc-auc = 0.225929
Epoch 143
Validation prc-auc = 0.217632
Epoch 144
Loss = 2.4338e-01, PNorm = 40.2782, GNorm = 3.5314, lr_0 = 7.9106e-04
Validation prc-auc = 0.212300
Epoch 145
Validation prc-auc = 0.217429
Epoch 146
Validation prc-auc = 0.209957
Epoch 147
Validation prc-auc = 0.202542
Epoch 148
Validation prc-auc = 0.194744
Epoch 149
Loss = 3.8296e-01, PNorm = 40.2965, GNorm = 4.8971, lr_0 = 7.8430e-04
Validation prc-auc = 0.182035
Epoch 150
Validation prc-auc = 0.182183
Epoch 151
Validation prc-auc = 0.185641
Epoch 152
Validation prc-auc = 0.205155
Epoch 153
Validation prc-auc = 0.223208
Epoch 154
Loss = 2.3864e-01, PNorm = 40.3165, GNorm = 4.8054, lr_0 = 7.7759e-04
Validation prc-auc = 0.224177
Epoch 155
Validation prc-auc = 0.221662
Epoch 156
Validation prc-auc = 0.212300
Epoch 157
Validation prc-auc = 0.214424
Epoch 158
Validation prc-auc = 0.223388
Epoch 159
Loss = 2.1135e-01, PNorm = 40.3384, GNorm = 2.4249, lr_0 = 7.7095e-04
Validation prc-auc = 0.230023
Epoch 160
Validation prc-auc = 0.232335
Epoch 161
Validation prc-auc = 0.241038
Epoch 162
Validation prc-auc = 0.247056
Epoch 163
Validation prc-auc = 0.251566
Epoch 164
Loss = 1.9447e-01, PNorm = 40.3572, GNorm = 3.3290, lr_0 = 7.6436e-04
Validation prc-auc = 0.243931
Epoch 165
Validation prc-auc = 0.239521
Epoch 166
Validation prc-auc = 0.241658
Epoch 167
Validation prc-auc = 0.237662
Epoch 168
Validation prc-auc = 0.240568
Epoch 169
Loss = 2.4349e-01, PNorm = 40.3742, GNorm = 3.8964, lr_0 = 7.5782e-04
Validation prc-auc = 0.232438
Epoch 170
Validation prc-auc = 0.219680
Epoch 171
Validation prc-auc = 0.222399
Epoch 172
Validation prc-auc = 0.216611
Epoch 173
Validation prc-auc = 0.216070
Epoch 174
Loss = 3.3537e-01, PNorm = 40.4003, GNorm = 5.3568, lr_0 = 7.5134e-04
Validation prc-auc = 0.214054
Epoch 175
Validation prc-auc = 0.215847
Epoch 176
Validation prc-auc = 0.215700
Epoch 177
Validation prc-auc = 0.214708
Epoch 178
Validation prc-auc = 0.210285
Epoch 179
Loss = 2.1612e-01, PNorm = 40.4289, GNorm = 3.1242, lr_0 = 7.4492e-04
Validation prc-auc = 0.201557
Epoch 180
Validation prc-auc = 0.208810
Epoch 181
Validation prc-auc = 0.218985
Epoch 182
Validation prc-auc = 0.231396
Epoch 183
Validation prc-auc = 0.219308
Epoch 184
Loss = 2.3051e-01, PNorm = 40.4598, GNorm = 4.0366, lr_0 = 7.3855e-04
Validation prc-auc = 0.215212
Epoch 185
Validation prc-auc = 0.216581
Epoch 186
Validation prc-auc = 0.215697
Epoch 187
Validation prc-auc = 0.230734
Epoch 188
Validation prc-auc = 0.244682
Epoch 189
Loss = 2.3429e-01, PNorm = 40.4989, GNorm = 3.5633, lr_0 = 7.3224e-04
Validation prc-auc = 0.238893
Epoch 190
Validation prc-auc = 0.241973
Epoch 191
Validation prc-auc = 0.228329
Epoch 192
Validation prc-auc = 0.218097
Epoch 193
Validation prc-auc = 0.226735
Epoch 194
Loss = 2.0812e-01, PNorm = 40.5380, GNorm = 2.3170, lr_0 = 7.2598e-04
Validation prc-auc = 0.229334
Epoch 195
Validation prc-auc = 0.222347
Epoch 196
Validation prc-auc = 0.214953
Epoch 197
Validation prc-auc = 0.213548
Epoch 198
Validation prc-auc = 0.225954
Epoch 199
Loss = 3.0069e-01, PNorm = 40.5642, GNorm = 3.4460, lr_0 = 7.1977e-04
Validation prc-auc = 0.232055
Epoch 200
Validation prc-auc = 0.230970
Epoch 201
Validation prc-auc = 0.221744
Epoch 202
Validation prc-auc = 0.203473
Epoch 203
Validation prc-auc = 0.200752
Epoch 204
Loss = 2.1885e-01, PNorm = 40.5929, GNorm = 3.3532, lr_0 = 7.1362e-04
Validation prc-auc = 0.206198
Epoch 205
Validation prc-auc = 0.213517
Epoch 206
Validation prc-auc = 0.221645
Epoch 207
Validation prc-auc = 0.229359
Epoch 208
Validation prc-auc = 0.235953
Epoch 209
Loss = 1.9299e-01, PNorm = 40.6357, GNorm = 2.8619, lr_0 = 7.0752e-04
Validation prc-auc = 0.239745
Epoch 210
Validation prc-auc = 0.234850
Epoch 211
Validation prc-auc = 0.236626
Epoch 212
Validation prc-auc = 0.236687
Epoch 213
Validation prc-auc = 0.232993
Epoch 214
Loss = 2.0356e-01, PNorm = 40.6663, GNorm = 2.7365, lr_0 = 7.0147e-04
Validation prc-auc = 0.225163
Epoch 215
Validation prc-auc = 0.217540
Epoch 216
Validation prc-auc = 0.219073
Epoch 217
Validation prc-auc = 0.221528
Epoch 218
Validation prc-auc = 0.218684
Epoch 219
Loss = 2.1304e-01, PNorm = 40.7034, GNorm = 3.2100, lr_0 = 6.9548e-04
Validation prc-auc = 0.221887
Epoch 220
Validation prc-auc = 0.229552
Epoch 221
Validation prc-auc = 0.221311
Epoch 222
Validation prc-auc = 0.221110
Epoch 223
Validation prc-auc = 0.229582
Epoch 224
Loss = 1.2686e-01, PNorm = 40.7393, GNorm = 2.8736, lr_0 = 6.8953e-04
Validation prc-auc = 0.233599
Epoch 225
Validation prc-auc = 0.237051
Epoch 226
Validation prc-auc = 0.235823
Epoch 227
Validation prc-auc = 0.230811
Epoch 228
Validation prc-auc = 0.238981
Epoch 229
Loss = 1.9064e-01, PNorm = 40.7759, GNorm = 2.8622, lr_0 = 6.8364e-04
Validation prc-auc = 0.252412
Epoch 230
Validation prc-auc = 0.262145
Epoch 231
Validation prc-auc = 0.260645
Epoch 232
Validation prc-auc = 0.259824
Epoch 233
Validation prc-auc = 0.271741
Epoch 234
Loss = 1.8803e-01, PNorm = 40.8104, GNorm = 2.8291, lr_0 = 6.7779e-04
Validation prc-auc = 0.280372
Epoch 235
Validation prc-auc = 0.280707
Epoch 236
Validation prc-auc = 0.277310
Epoch 237
Validation prc-auc = 0.277144
Epoch 238
Validation prc-auc = 0.266375
Epoch 239
Loss = 2.7260e-01, PNorm = 40.8497, GNorm = 4.4648, lr_0 = 6.7200e-04
Validation prc-auc = 0.248320
Epoch 240
Validation prc-auc = 0.234547
Epoch 241
Validation prc-auc = 0.227678
Epoch 242
Validation prc-auc = 0.216035
Epoch 243
Validation prc-auc = 0.210324
Epoch 244
Loss = 1.7679e-01, PNorm = 40.8930, GNorm = 2.6429, lr_0 = 6.6625e-04
Validation prc-auc = 0.207759
Epoch 245
Validation prc-auc = 0.208699
Epoch 246
Validation prc-auc = 0.203315
Epoch 247
Validation prc-auc = 0.203770
Epoch 248
Validation prc-auc = 0.191573
Epoch 249
Loss = 1.6187e-01, PNorm = 40.9322, GNorm = 3.3073, lr_0 = 6.6056e-04
Validation prc-auc = 0.193439
Epoch 250
Validation prc-auc = 0.205638
Epoch 251
Validation prc-auc = 0.209779
Epoch 252
Validation prc-auc = 0.210159
Epoch 253
Validation prc-auc = 0.209039
Epoch 254
Loss = 1.3762e-01, PNorm = 40.9582, GNorm = 2.5456, lr_0 = 6.5491e-04
Validation prc-auc = 0.211689
Epoch 255
Validation prc-auc = 0.211588
Epoch 256
Validation prc-auc = 0.230083
Epoch 257
Validation prc-auc = 0.244334
Epoch 258
Validation prc-auc = 0.243065
Epoch 259
Loss = 1.7017e-01, PNorm = 40.9978, GNorm = 2.2271, lr_0 = 6.4931e-04
Validation prc-auc = 0.246831
Epoch 260
Validation prc-auc = 0.256653
Epoch 261
Validation prc-auc = 0.257351
Epoch 262
Validation prc-auc = 0.269815
Epoch 263
Validation prc-auc = 0.286947
Epoch 264
Loss = 2.0067e-01, PNorm = 41.0433, GNorm = 2.0931, lr_0 = 6.4376e-04
Validation prc-auc = 0.312666
Epoch 265
Validation prc-auc = 0.364732
Epoch 266
Validation prc-auc = 0.382430
Epoch 267
Validation prc-auc = 0.315974
Epoch 268
Validation prc-auc = 0.305499
Epoch 269
Loss = 1.7090e-01, PNorm = 41.0779, GNorm = 3.4267, lr_0 = 6.3826e-04
Validation prc-auc = 0.298897
Epoch 270
Validation prc-auc = 0.282648
Epoch 271
Validation prc-auc = 0.283185
Epoch 272
Validation prc-auc = 0.280785
Epoch 273
Validation prc-auc = 0.290057
Epoch 274
Loss = 1.6289e-01, PNorm = 41.1234, GNorm = 3.8017, lr_0 = 6.3280e-04
Validation prc-auc = 0.281100
Epoch 275
Validation prc-auc = 0.288056
Epoch 276
Validation prc-auc = 0.303415
Epoch 277
Validation prc-auc = 0.295439
Epoch 278
Validation prc-auc = 0.295407
Epoch 279
Loss = 1.7427e-01, PNorm = 41.1620, GNorm = 2.7423, lr_0 = 6.2739e-04
Validation prc-auc = 0.303344
Epoch 280
Validation prc-auc = 0.301940
Epoch 281
Validation prc-auc = 0.306809
Epoch 282
Validation prc-auc = 0.306386
Epoch 283
Validation prc-auc = 0.314484
Epoch 284
Loss = 1.1893e-01, PNorm = 41.1990, GNorm = 2.3700, lr_0 = 6.2203e-04
Validation prc-auc = 0.310493
Epoch 285
Validation prc-auc = 0.310903
Epoch 286
Validation prc-auc = 0.325186
Epoch 287
Validation prc-auc = 0.324407
Epoch 288
Validation prc-auc = 0.330368
Epoch 289
Loss = 2.3367e-01, PNorm = 41.2369, GNorm = 5.1102, lr_0 = 6.1671e-04
Validation prc-auc = 0.327033
Epoch 290
Validation prc-auc = 0.293558
Epoch 291
Validation prc-auc = 0.265752
Epoch 292
Validation prc-auc = 0.253097
Epoch 293
Validation prc-auc = 0.254967
Epoch 294
Loss = 9.3062e-02, PNorm = 41.2788, GNorm = 3.1758, lr_0 = 6.1144e-04
Validation prc-auc = 0.248741
Epoch 295
Validation prc-auc = 0.232689
Epoch 296
Validation prc-auc = 0.226399
Epoch 297
Validation prc-auc = 0.255636
Epoch 298
Validation prc-auc = 0.268605
Epoch 299
Loss = 1.4679e-01, PNorm = 41.3236, GNorm = 3.7438, lr_0 = 6.0621e-04
Validation prc-auc = 0.283503
Model 0 best validation prc-auc = 0.412443 on epoch 21
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.409088
Ensemble test prc-auc = 0.409088
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.096622
Epoch 1
Validation prc-auc = 0.092444
Epoch 2
Validation prc-auc = 0.120065
Epoch 3
Validation prc-auc = 0.188097
Epoch 4
Loss = 2.1467e+00, PNorm = 39.7811, GNorm = 20.4260, lr_0 = 6.5000e-04
Validation prc-auc = 0.235397
Epoch 5
Validation prc-auc = 0.300651
Epoch 6
Validation prc-auc = 0.297395
Epoch 7
Validation prc-auc = 0.301496
Epoch 8
Validation prc-auc = 0.358602
Epoch 9
Loss = 1.4337e+00, PNorm = 39.8106, GNorm = 15.4089, lr_0 = 9.9743e-04
Validation prc-auc = 0.370156
Epoch 10
Validation prc-auc = 0.323669
Epoch 11
Validation prc-auc = 0.319289
Epoch 12
Validation prc-auc = 0.322453
Epoch 13
Validation prc-auc = 0.306683
Epoch 14
Loss = 1.3095e+00, PNorm = 39.8482, GNorm = 11.5067, lr_0 = 9.8890e-04
Validation prc-auc = 0.295090
Epoch 15
Validation prc-auc = 0.268477
Epoch 16
Validation prc-auc = 0.248205
Epoch 17
Validation prc-auc = 0.239238
Epoch 18
Validation prc-auc = 0.249044
Epoch 19
Loss = 1.1602e+00, PNorm = 39.8801, GNorm = 12.0740, lr_0 = 9.8045e-04
Validation prc-auc = 0.229648
Epoch 20
Validation prc-auc = 0.208582
Epoch 21
Validation prc-auc = 0.225597
Epoch 22
Validation prc-auc = 0.252436
Epoch 23
Validation prc-auc = 0.248011
Epoch 24
Loss = 7.8847e-01, PNorm = 39.9085, GNorm = 13.6464, lr_0 = 9.7207e-04
Validation prc-auc = 0.240419
Epoch 25
Validation prc-auc = 0.237230
Epoch 26
Validation prc-auc = 0.274984
Epoch 27
Validation prc-auc = 0.280691
Epoch 28
Validation prc-auc = 0.286395
Epoch 29
Loss = 9.1350e-01, PNorm = 39.9323, GNorm = 11.1490, lr_0 = 9.6376e-04
Validation prc-auc = 0.292217
Epoch 30
Validation prc-auc = 0.248064
Epoch 31
Validation prc-auc = 0.238735
Epoch 32
Validation prc-auc = 0.267128
Epoch 33
Validation prc-auc = 0.276892
Epoch 34
Loss = 8.5936e-01, PNorm = 39.9536, GNorm = 8.2226, lr_0 = 9.5552e-04
Validation prc-auc = 0.287730
Epoch 35
Validation prc-auc = 0.324745
Epoch 36
Validation prc-auc = 0.326409
Epoch 37
Validation prc-auc = 0.345431
Epoch 38
Validation prc-auc = 0.323190
Epoch 39
Loss = 5.5648e-01, PNorm = 39.9736, GNorm = 7.2816, lr_0 = 9.4735e-04
Validation prc-auc = 0.293837
Epoch 40
Validation prc-auc = 0.290722
Epoch 41
Validation prc-auc = 0.279902
Epoch 42
Validation prc-auc = 0.274769
Epoch 43
Validation prc-auc = 0.273659
Epoch 44
Loss = 4.0428e-01, PNorm = 39.9878, GNorm = 5.0309, lr_0 = 9.3925e-04
Validation prc-auc = 0.259988
Epoch 45
Validation prc-auc = 0.253170
Epoch 46
Validation prc-auc = 0.248625
Epoch 47
Validation prc-auc = 0.250484
Epoch 48
Validation prc-auc = 0.255977
Epoch 49
Loss = 6.0901e-01, PNorm = 40.0027, GNorm = 8.7093, lr_0 = 9.3122e-04
Validation prc-auc = 0.260077
Epoch 50
Validation prc-auc = 0.275008
Epoch 51
Validation prc-auc = 0.279277
Epoch 52
Validation prc-auc = 0.298288
Epoch 53
Validation prc-auc = 0.270535
Epoch 54
Loss = 4.7564e-01, PNorm = 40.0222, GNorm = 5.4920, lr_0 = 9.2326e-04
Validation prc-auc = 0.271575
Epoch 55
Validation prc-auc = 0.295123
Epoch 56
Validation prc-auc = 0.273884
Epoch 57
Validation prc-auc = 0.281424
Epoch 58
Validation prc-auc = 0.265622
Epoch 59
Loss = 5.5380e-01, PNorm = 40.0436, GNorm = 6.6035, lr_0 = 9.1537e-04
Validation prc-auc = 0.260201
Epoch 60
Validation prc-auc = 0.254220
Epoch 61
Validation prc-auc = 0.246878
Epoch 62
Validation prc-auc = 0.253010
Epoch 63
Validation prc-auc = 0.248782
Epoch 64
Loss = 5.1419e-01, PNorm = 40.0648, GNorm = 5.1514, lr_0 = 9.0754e-04
Validation prc-auc = 0.224621
Epoch 65
Validation prc-auc = 0.218787
Epoch 66
Validation prc-auc = 0.227085
Epoch 67
Validation prc-auc = 0.224752
Epoch 68
Validation prc-auc = 0.230782
Epoch 69
Loss = 4.2116e-01, PNorm = 40.0858, GNorm = 4.0741, lr_0 = 8.9978e-04
Validation prc-auc = 0.221245
Epoch 70
Validation prc-auc = 0.227269
Epoch 71
Validation prc-auc = 0.227348
Epoch 72
Validation prc-auc = 0.242169
Epoch 73
Validation prc-auc = 0.240146
Epoch 74
Loss = 3.7627e-01, PNorm = 40.1012, GNorm = 6.0826, lr_0 = 8.9209e-04
Validation prc-auc = 0.248671
Epoch 75
Validation prc-auc = 0.262503
Epoch 76
Validation prc-auc = 0.265179
Epoch 77
Validation prc-auc = 0.251501
Epoch 78
Validation prc-auc = 0.248669
Epoch 79
Loss = 2.9674e-01, PNorm = 40.1157, GNorm = 3.1064, lr_0 = 8.8447e-04
Validation prc-auc = 0.244404
Epoch 80
Validation prc-auc = 0.237654
Epoch 81
Validation prc-auc = 0.241542
Epoch 82
Validation prc-auc = 0.238747
Epoch 83
Validation prc-auc = 0.239732
Epoch 84
Loss = 2.8397e-01, PNorm = 40.1274, GNorm = 2.9232, lr_0 = 8.7691e-04
Validation prc-auc = 0.231013
Epoch 85
Validation prc-auc = 0.220562
Epoch 86
Validation prc-auc = 0.219748
Epoch 87
Validation prc-auc = 0.209978
Epoch 88
Validation prc-auc = 0.214433
Epoch 89
Loss = 3.6628e-01, PNorm = 40.1389, GNorm = 4.9278, lr_0 = 8.6941e-04
Validation prc-auc = 0.213144
Epoch 90
Validation prc-auc = 0.221142
Epoch 91
Validation prc-auc = 0.225116
Epoch 92
Validation prc-auc = 0.223052
Epoch 93
Validation prc-auc = 0.227117
Epoch 94
Loss = 6.0594e-01, PNorm = 40.1509, GNorm = 5.8963, lr_0 = 8.6198e-04
Validation prc-auc = 0.246644
Epoch 95
Validation prc-auc = 0.244947
Epoch 96
Validation prc-auc = 0.230343
Epoch 97
Validation prc-auc = 0.236932
Epoch 98
Validation prc-auc = 0.223822
Epoch 99
Loss = 2.5415e-01, PNorm = 40.1632, GNorm = 3.1026, lr_0 = 8.5461e-04
Validation prc-auc = 0.215326
Epoch 100
Validation prc-auc = 0.205196
Epoch 101
Validation prc-auc = 0.210291
Epoch 102
Validation prc-auc = 0.206219
Epoch 103
Validation prc-auc = 0.208088
Epoch 104
Loss = 3.4716e-01, PNorm = 40.1795, GNorm = 3.9897, lr_0 = 8.4730e-04
Validation prc-auc = 0.199125
Epoch 105
Validation prc-auc = 0.193710
Epoch 106
Validation prc-auc = 0.192808
Epoch 107
Validation prc-auc = 0.203848
Epoch 108
Validation prc-auc = 0.236626
Epoch 109
Loss = 3.8094e-01, PNorm = 40.1931, GNorm = 3.2917, lr_0 = 8.4006e-04
Validation prc-auc = 0.250914
Epoch 110
Validation prc-auc = 0.260226
Epoch 111
Validation prc-auc = 0.261377
Epoch 112
Validation prc-auc = 0.272976
Epoch 113
Validation prc-auc = 0.272291
Epoch 114
Loss = 3.0096e-01, PNorm = 40.2125, GNorm = 5.6501, lr_0 = 8.3288e-04
Validation prc-auc = 0.276691
Epoch 115
Validation prc-auc = 0.259314
Epoch 116
Validation prc-auc = 0.242161
Epoch 117
Validation prc-auc = 0.238253
Epoch 118
Validation prc-auc = 0.238579
Epoch 119
Loss = 2.8330e-01, PNorm = 40.2338, GNorm = 2.3240, lr_0 = 8.2576e-04
Validation prc-auc = 0.239951
Epoch 120
Validation prc-auc = 0.239894
Epoch 121
Validation prc-auc = 0.217951
Epoch 122
Validation prc-auc = 0.200338
Epoch 123
Validation prc-auc = 0.186632
Epoch 124
Loss = 2.9983e-01, PNorm = 40.2541, GNorm = 3.1190, lr_0 = 8.1870e-04
Validation prc-auc = 0.175665
Epoch 125
Validation prc-auc = 0.174290
Epoch 126
Validation prc-auc = 0.189211
Epoch 127
Validation prc-auc = 0.187087
Epoch 128
Validation prc-auc = 0.180605
Epoch 129
Loss = 2.7593e-01, PNorm = 40.2788, GNorm = 2.6065, lr_0 = 8.1170e-04
Validation prc-auc = 0.178550
Epoch 130
Validation prc-auc = 0.170399
Epoch 131
Validation prc-auc = 0.168954
Epoch 132
Validation prc-auc = 0.172250
Epoch 133
Validation prc-auc = 0.180704
Epoch 134
Loss = 2.4226e-01, PNorm = 40.3047, GNorm = 3.3022, lr_0 = 8.0476e-04
Validation prc-auc = 0.183953
Epoch 135
Validation prc-auc = 0.178274
Epoch 136
Validation prc-auc = 0.170477
Epoch 137
Validation prc-auc = 0.170527
Epoch 138
Validation prc-auc = 0.180017
Epoch 139
Loss = 3.4077e-01, PNorm = 40.3356, GNorm = 3.6715, lr_0 = 7.9788e-04
Validation prc-auc = 0.188141
Epoch 140
Validation prc-auc = 0.192078
Epoch 141
Validation prc-auc = 0.190109
Epoch 142
Validation prc-auc = 0.174173
Epoch 143
Validation prc-auc = 0.171005
Epoch 144
Loss = 2.6927e-01, PNorm = 40.3602, GNorm = 2.9839, lr_0 = 7.9106e-04
Validation prc-auc = 0.178194
Epoch 145
Validation prc-auc = 0.179730
Epoch 146
Validation prc-auc = 0.190821
Epoch 147
Validation prc-auc = 0.199841
Epoch 148
Validation prc-auc = 0.195134
Epoch 149
Loss = 3.2116e-01, PNorm = 40.3955, GNorm = 3.7379, lr_0 = 7.8430e-04
Validation prc-auc = 0.186746
Epoch 150
Validation prc-auc = 0.186964
Epoch 151
Validation prc-auc = 0.180883
Epoch 152
Validation prc-auc = 0.178848
Epoch 153
Validation prc-auc = 0.189318
Epoch 154
Loss = 2.6804e-01, PNorm = 40.4341, GNorm = 3.0157, lr_0 = 7.7759e-04
Validation prc-auc = 0.198335
Epoch 155
Validation prc-auc = 0.208014
Epoch 156
Validation prc-auc = 0.214071
Epoch 157
Validation prc-auc = 0.220999
Epoch 158
Validation prc-auc = 0.225684
Epoch 159
Loss = 2.3839e-01, PNorm = 40.4693, GNorm = 3.2794, lr_0 = 7.7095e-04
Validation prc-auc = 0.229756
Epoch 160
Validation prc-auc = 0.251638
Epoch 161
Validation prc-auc = 0.243586
Epoch 162
Validation prc-auc = 0.242601
Epoch 163
Validation prc-auc = 0.234924
Epoch 164
Loss = 2.3996e-01, PNorm = 40.4969, GNorm = 3.1474, lr_0 = 7.6436e-04
Validation prc-auc = 0.235820
Epoch 165
Validation prc-auc = 0.236393
Epoch 166
Validation prc-auc = 0.221102
Epoch 167
Validation prc-auc = 0.207909
Epoch 168
Validation prc-auc = 0.202653
Epoch 169
Loss = 2.6135e-01, PNorm = 40.5331, GNorm = 3.7691, lr_0 = 7.5782e-04
Validation prc-auc = 0.197675
Epoch 170
Validation prc-auc = 0.215345
Epoch 171
Validation prc-auc = 0.236460
Epoch 172
Validation prc-auc = 0.310979
Epoch 173
Validation prc-auc = 0.314788
Epoch 174
Loss = 3.2785e-01, PNorm = 40.5687, GNorm = 5.1871, lr_0 = 7.5134e-04
Validation prc-auc = 0.296456
Epoch 175
Validation prc-auc = 0.249961
Epoch 176
Validation prc-auc = 0.251661
Epoch 177
Validation prc-auc = 0.239315
Epoch 178
Validation prc-auc = 0.231032
Epoch 179
Loss = 2.2526e-01, PNorm = 40.5978, GNorm = 3.0408, lr_0 = 7.4492e-04
Validation prc-auc = 0.238533
Epoch 180
Validation prc-auc = 0.246623
Epoch 181
Validation prc-auc = 0.227098
Epoch 182
Validation prc-auc = 0.217763
Epoch 183
Validation prc-auc = 0.218760
Epoch 184
Loss = 2.8122e-01, PNorm = 40.6360, GNorm = 4.2759, lr_0 = 7.3855e-04
Validation prc-auc = 0.216888
Epoch 185
Validation prc-auc = 0.214516
Epoch 186
Validation prc-auc = 0.214790
Epoch 187
Validation prc-auc = 0.230285
Epoch 188
Validation prc-auc = 0.231278
Epoch 189
Loss = 1.6021e-01, PNorm = 40.6667, GNorm = 1.9706, lr_0 = 7.3224e-04
Validation prc-auc = 0.235681
Epoch 190
Validation prc-auc = 0.241419
Epoch 191
Validation prc-auc = 0.237476
Epoch 192
Validation prc-auc = 0.235090
Epoch 193
Validation prc-auc = 0.236991
Epoch 194
Loss = 2.6307e-01, PNorm = 40.6992, GNorm = 3.5634, lr_0 = 7.2598e-04
Validation prc-auc = 0.249895
Epoch 195
Validation prc-auc = 0.239002
Epoch 196
Validation prc-auc = 0.236109
Epoch 197
Validation prc-auc = 0.226607
Epoch 198
Validation prc-auc = 0.215364
Epoch 199
Loss = 1.9398e-01, PNorm = 40.7315, GNorm = 2.2979, lr_0 = 7.1977e-04
Validation prc-auc = 0.221506
Epoch 200
Validation prc-auc = 0.221677
Epoch 201
Validation prc-auc = 0.232199
Epoch 202
Validation prc-auc = 0.229400
Epoch 203
Validation prc-auc = 0.229144
Epoch 204
Loss = 1.7643e-01, PNorm = 40.7664, GNorm = 3.6189, lr_0 = 7.1362e-04
Validation prc-auc = 0.243051
Epoch 205
Validation prc-auc = 0.262084
Epoch 206
Validation prc-auc = 0.256187
Epoch 207
Validation prc-auc = 0.257667
Epoch 208
Validation prc-auc = 0.257720
Epoch 209
Loss = 2.1174e-01, PNorm = 40.8035, GNorm = 2.0083, lr_0 = 7.0752e-04
Validation prc-auc = 0.249017
Epoch 210
Validation prc-auc = 0.252497
Epoch 211
Validation prc-auc = 0.241296
Epoch 212
Validation prc-auc = 0.240352
Epoch 213
Validation prc-auc = 0.262393
Epoch 214
Loss = 1.8872e-01, PNorm = 40.8374, GNorm = 2.5172, lr_0 = 7.0147e-04
Validation prc-auc = 0.265604
Epoch 215
Validation prc-auc = 0.259118
Epoch 216
Validation prc-auc = 0.257797
Epoch 217
Validation prc-auc = 0.258517
Epoch 218
Validation prc-auc = 0.255411
Epoch 219
Loss = 2.0825e-01, PNorm = 40.8696, GNorm = 3.3898, lr_0 = 6.9548e-04
Validation prc-auc = 0.264385
Epoch 220
Validation prc-auc = 0.265493
Epoch 221
Validation prc-auc = 0.253707
Epoch 222
Validation prc-auc = 0.249521
Epoch 223
Validation prc-auc = 0.267313
Epoch 224
Loss = 1.6951e-01, PNorm = 40.8992, GNorm = 3.1160, lr_0 = 6.8953e-04
Validation prc-auc = 0.264059
Epoch 225
Validation prc-auc = 0.259051
Epoch 226
Validation prc-auc = 0.258694
Epoch 227
Validation prc-auc = 0.258213
Epoch 228
Validation prc-auc = 0.257555
Epoch 229
Loss = 1.4457e-01, PNorm = 40.9342, GNorm = 1.8222, lr_0 = 6.8364e-04
Validation prc-auc = 0.253452
Epoch 230
Validation prc-auc = 0.242516
Epoch 231
Validation prc-auc = 0.247749
Epoch 232
Validation prc-auc = 0.251344
Epoch 233
Validation prc-auc = 0.247567
Epoch 234
Loss = 1.9040e-01, PNorm = 40.9700, GNorm = 5.0234, lr_0 = 6.7779e-04
Validation prc-auc = 0.248251
Epoch 235
Validation prc-auc = 0.245204
Epoch 236
Validation prc-auc = 0.243708
Epoch 237
Validation prc-auc = 0.229339
Epoch 238
Validation prc-auc = 0.239613
Epoch 239
Loss = 1.9346e-01, PNorm = 41.0094, GNorm = 3.6287, lr_0 = 6.7200e-04
Validation prc-auc = 0.239351
Epoch 240
Validation prc-auc = 0.237358
Epoch 241
Validation prc-auc = 0.243036
Epoch 242
Validation prc-auc = 0.246343
Epoch 243
Validation prc-auc = 0.256572
Epoch 244
Loss = 1.5312e-01, PNorm = 41.0533, GNorm = 4.4141, lr_0 = 6.6625e-04
Validation prc-auc = 0.247032
Epoch 245
Validation prc-auc = 0.236943
Epoch 246
Validation prc-auc = 0.227562
Epoch 247
Validation prc-auc = 0.227714
Epoch 248
Validation prc-auc = 0.213804
Epoch 249
Loss = 1.2355e-01, PNorm = 41.0890, GNorm = 1.6291, lr_0 = 6.6056e-04
Validation prc-auc = 0.215115
Epoch 250
Validation prc-auc = 0.219129
Epoch 251
Validation prc-auc = 0.215713
Epoch 252
Validation prc-auc = 0.230412
Epoch 253
Validation prc-auc = 0.237242
Epoch 254
Loss = 1.1122e-01, PNorm = 41.1191, GNorm = 2.5031, lr_0 = 6.5491e-04
Validation prc-auc = 0.236999
Epoch 255
Validation prc-auc = 0.247747
Epoch 256
Validation prc-auc = 0.249851
Epoch 257
Validation prc-auc = 0.243241
Epoch 258
Validation prc-auc = 0.234389
Epoch 259
Loss = 1.7403e-01, PNorm = 41.1579, GNorm = 1.5339, lr_0 = 6.4931e-04
Validation prc-auc = 0.242561
Epoch 260
Validation prc-auc = 0.241254
Epoch 261
Validation prc-auc = 0.240707
Epoch 262
Validation prc-auc = 0.244149
Epoch 263
Validation prc-auc = 0.248384
Epoch 264
Loss = 1.0631e-01, PNorm = 41.1980, GNorm = 3.4558, lr_0 = 6.4376e-04
Validation prc-auc = 0.245620
Epoch 265
Validation prc-auc = 0.229918
Epoch 266
Validation prc-auc = 0.239516
Epoch 267
Validation prc-auc = 0.241492
Epoch 268
Validation prc-auc = 0.242751
Epoch 269
Loss = 1.9723e-01, PNorm = 41.2415, GNorm = 2.9244, lr_0 = 6.3826e-04
Validation prc-auc = 0.220475
Epoch 270
Validation prc-auc = 0.212732
Epoch 271
Validation prc-auc = 0.212565
Epoch 272
Validation prc-auc = 0.219489
Epoch 273
Validation prc-auc = 0.200369
Epoch 274
Loss = 9.4117e-02, PNorm = 41.2874, GNorm = 1.4979, lr_0 = 6.3280e-04
Validation prc-auc = 0.194178
Epoch 275
Validation prc-auc = 0.189940
Epoch 276
Validation prc-auc = 0.190642
Epoch 277
Validation prc-auc = 0.193734
Epoch 278
Validation prc-auc = 0.202481
Epoch 279
Loss = 1.0527e-01, PNorm = 41.3313, GNorm = 3.3522, lr_0 = 6.2739e-04
Validation prc-auc = 0.196689
Epoch 280
Validation prc-auc = 0.199218
Epoch 281
Validation prc-auc = 0.192630
Epoch 282
Validation prc-auc = 0.192562
Epoch 283
Validation prc-auc = 0.204158
Epoch 284
Loss = 1.1753e-01, PNorm = 41.3645, GNorm = 2.2333, lr_0 = 6.2203e-04
Validation prc-auc = 0.243390
Epoch 285
Validation prc-auc = 0.243313
Epoch 286
Validation prc-auc = 0.222354
Epoch 287
Validation prc-auc = 0.210483
Epoch 288
Validation prc-auc = 0.215802
Epoch 289
Loss = 1.7450e-01, PNorm = 41.3951, GNorm = 2.9375, lr_0 = 6.1671e-04
Validation prc-auc = 0.256174
Epoch 290
Validation prc-auc = 0.243645
Epoch 291
Validation prc-auc = 0.221344
Epoch 292
Validation prc-auc = 0.227521
Epoch 293
Validation prc-auc = 0.222137
Epoch 294
Loss = 1.5771e-01, PNorm = 41.4268, GNorm = 4.3709, lr_0 = 6.1144e-04
Validation prc-auc = 0.226349
Epoch 295
Validation prc-auc = 0.227540
Epoch 296
Validation prc-auc = 0.232794
Epoch 297
Validation prc-auc = 0.240172
Epoch 298
Validation prc-auc = 0.235046
Epoch 299
Loss = 1.1057e-01, PNorm = 41.4600, GNorm = 2.9736, lr_0 = 6.0621e-04
Validation prc-auc = 0.245179
Model 0 best validation prc-auc = 0.370156 on epoch 9
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.506300
Ensemble test prc-auc = 0.506300
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.093981
Epoch 1
Validation prc-auc = 0.099832
Epoch 2
Validation prc-auc = 0.130671
Epoch 3
Validation prc-auc = 0.219724
Epoch 4
Loss = 1.9742e+00, PNorm = 39.7805, GNorm = 21.7265, lr_0 = 6.5000e-04
Validation prc-auc = 0.250976
Epoch 5
Validation prc-auc = 0.288918
Epoch 6
Validation prc-auc = 0.313157
Epoch 7
Validation prc-auc = 0.354576
Epoch 8
Validation prc-auc = 0.373824
Epoch 9
Loss = 1.0891e+00, PNorm = 39.8103, GNorm = 17.5496, lr_0 = 9.9743e-04
Validation prc-auc = 0.365760
Epoch 10
Validation prc-auc = 0.355532
Epoch 11
Validation prc-auc = 0.352875
Epoch 12
Validation prc-auc = 0.309352
Epoch 13
Validation prc-auc = 0.246934
Epoch 14
Loss = 1.3636e+00, PNorm = 39.8460, GNorm = 14.3999, lr_0 = 9.8890e-04
Validation prc-auc = 0.269001
Epoch 15
Validation prc-auc = 0.200387
Epoch 16
Validation prc-auc = 0.206477
Epoch 17
Validation prc-auc = 0.212635
Epoch 18
Validation prc-auc = 0.223626
Epoch 19
Loss = 1.2497e+00, PNorm = 39.8758, GNorm = 15.5647, lr_0 = 9.8045e-04
Validation prc-auc = 0.222372
Epoch 20
Validation prc-auc = 0.251554
Epoch 21
Validation prc-auc = 0.251998
Epoch 22
Validation prc-auc = 0.247166
Epoch 23
Validation prc-auc = 0.208442
Epoch 24
Loss = 8.7445e-01, PNorm = 39.9041, GNorm = 9.0916, lr_0 = 9.7207e-04
Validation prc-auc = 0.195228
Epoch 25
Validation prc-auc = 0.248130
Epoch 26
Validation prc-auc = 0.263659
Epoch 27
Validation prc-auc = 0.216888
Epoch 28
Validation prc-auc = 0.220658
Epoch 29
Loss = 5.6586e-01, PNorm = 39.9291, GNorm = 6.3507, lr_0 = 9.6376e-04
Validation prc-auc = 0.220913
Epoch 30
Validation prc-auc = 0.199292
Epoch 31
Validation prc-auc = 0.212316
Epoch 32
Validation prc-auc = 0.196763
Epoch 33
Validation prc-auc = 0.193684
Epoch 34
Loss = 4.2525e-01, PNorm = 39.9526, GNorm = 5.1080, lr_0 = 9.5552e-04
Validation prc-auc = 0.200039
Epoch 35
Validation prc-auc = 0.194870
Epoch 36
Validation prc-auc = 0.210979
Epoch 37
Validation prc-auc = 0.211169
Epoch 38
Validation prc-auc = 0.221957
Epoch 39
Loss = 8.3613e-01, PNorm = 39.9733, GNorm = 7.2629, lr_0 = 9.4735e-04
Validation prc-auc = 0.249044
Epoch 40
Validation prc-auc = 0.261791
Epoch 41
Validation prc-auc = 0.266206
Epoch 42
Validation prc-auc = 0.250157
Epoch 43
Validation prc-auc = 0.249170
Epoch 44
Loss = 6.5224e-01, PNorm = 39.9971, GNorm = 6.7791, lr_0 = 9.3925e-04
Validation prc-auc = 0.239751
Epoch 45
Validation prc-auc = 0.234145
Epoch 46
Validation prc-auc = 0.219852
Epoch 47
Validation prc-auc = 0.222084
Epoch 48
Validation prc-auc = 0.216325
Epoch 49
Loss = 6.0786e-01, PNorm = 40.0157, GNorm = 6.8463, lr_0 = 9.3122e-04
Validation prc-auc = 0.205650
Epoch 50
Validation prc-auc = 0.235418
Epoch 51
Validation prc-auc = 0.255800
Epoch 52
Validation prc-auc = 0.270796
Epoch 53
Validation prc-auc = 0.258284
Epoch 54
Loss = 4.4188e-01, PNorm = 40.0355, GNorm = 6.2005, lr_0 = 9.2326e-04
Validation prc-auc = 0.247485
Epoch 55
Validation prc-auc = 0.269654
Epoch 56
Validation prc-auc = 0.343125
Epoch 57
Validation prc-auc = 0.305337
Epoch 58
Validation prc-auc = 0.276166
Epoch 59
Loss = 4.7264e-01, PNorm = 40.0517, GNorm = 6.6009, lr_0 = 9.1537e-04
Validation prc-auc = 0.257532
Epoch 60
Validation prc-auc = 0.243184
Epoch 61
Validation prc-auc = 0.232059
Epoch 62
Validation prc-auc = 0.219324
Epoch 63
Validation prc-auc = 0.217923
Epoch 64
Loss = 3.5575e-01, PNorm = 40.0695, GNorm = 3.1886, lr_0 = 9.0754e-04
Validation prc-auc = 0.204385
Epoch 65
Validation prc-auc = 0.190096
Epoch 66
Validation prc-auc = 0.199935
Epoch 67
Validation prc-auc = 0.229320
Epoch 68
Validation prc-auc = 0.230766
Epoch 69
Loss = 5.2883e-01, PNorm = 40.0887, GNorm = 7.2386, lr_0 = 8.9978e-04
Validation prc-auc = 0.227698
Epoch 70
Validation prc-auc = 0.217851
Epoch 71
Validation prc-auc = 0.236401
Epoch 72
Validation prc-auc = 0.248819
Epoch 73
Validation prc-auc = 0.252615
Epoch 74
Loss = 5.0231e-01, PNorm = 40.1134, GNorm = 6.9509, lr_0 = 8.9209e-04
Validation prc-auc = 0.245360
Epoch 75
Validation prc-auc = 0.214367
Epoch 76
Validation prc-auc = 0.203878
Epoch 77
Validation prc-auc = 0.225800
Epoch 78
Validation prc-auc = 0.241341
Epoch 79
Loss = 4.2353e-01, PNorm = 40.1400, GNorm = 5.2771, lr_0 = 8.8447e-04
Validation prc-auc = 0.264084
Epoch 80
Validation prc-auc = 0.253791
Epoch 81
Validation prc-auc = 0.245654
Epoch 82
Validation prc-auc = 0.204230
Epoch 83
Validation prc-auc = 0.206099
Epoch 84
Loss = 3.5579e-01, PNorm = 40.1666, GNorm = 4.3109, lr_0 = 8.7691e-04
Validation prc-auc = 0.203249
Epoch 85
Validation prc-auc = 0.202019
Epoch 86
Validation prc-auc = 0.204814
Epoch 87
Validation prc-auc = 0.201740
Epoch 88
Validation prc-auc = 0.195744
Epoch 89
Loss = 3.5195e-01, PNorm = 40.1880, GNorm = 4.9956, lr_0 = 8.6941e-04
Validation prc-auc = 0.212918
Epoch 90
Validation prc-auc = 0.219897
Epoch 91
Validation prc-auc = 0.230924
Epoch 92
Validation prc-auc = 0.226744
Epoch 93
Validation prc-auc = 0.216840
Epoch 94
Loss = 5.0511e-01, PNorm = 40.2103, GNorm = 5.9004, lr_0 = 8.6198e-04
Validation prc-auc = 0.218634
Epoch 95
Validation prc-auc = 0.210666
Epoch 96
Validation prc-auc = 0.210454
Epoch 97
Validation prc-auc = 0.201763
Epoch 98
Validation prc-auc = 0.193034
Epoch 99
Loss = 3.1650e-01, PNorm = 40.2328, GNorm = 2.6735, lr_0 = 8.5461e-04
Validation prc-auc = 0.195831
Epoch 100
Validation prc-auc = 0.216586
Epoch 101
Validation prc-auc = 0.220768
Epoch 102
Validation prc-auc = 0.205469
Epoch 103
Validation prc-auc = 0.194574
Epoch 104
Loss = 3.7240e-01, PNorm = 40.2598, GNorm = 4.3962, lr_0 = 8.4730e-04
Validation prc-auc = 0.197406
Epoch 105
Validation prc-auc = 0.188050
Epoch 106
Validation prc-auc = 0.189683
Epoch 107
Validation prc-auc = 0.192703
Epoch 108
Validation prc-auc = 0.200106
Epoch 109
Loss = 3.0625e-01, PNorm = 40.2840, GNorm = 5.4980, lr_0 = 8.4006e-04
Validation prc-auc = 0.205814
Epoch 110
Validation prc-auc = 0.211735
Epoch 111
Validation prc-auc = 0.217995
Epoch 112
Validation prc-auc = 0.235794
Epoch 113
Validation prc-auc = 0.237387
Epoch 114
Loss = 3.5707e-01, PNorm = 40.3064, GNorm = 3.5393, lr_0 = 8.3288e-04
Validation prc-auc = 0.239908
Epoch 115
Validation prc-auc = 0.241380
Epoch 116
Validation prc-auc = 0.246235
Epoch 117
Validation prc-auc = 0.242209
Epoch 118
Validation prc-auc = 0.240346
Epoch 119
Loss = 2.0826e-01, PNorm = 40.3276, GNorm = 3.6852, lr_0 = 8.2576e-04
Validation prc-auc = 0.237020
Epoch 120
Validation prc-auc = 0.233678
Epoch 121
Validation prc-auc = 0.235236
Epoch 122
Validation prc-auc = 0.226570
Epoch 123
Validation prc-auc = 0.221119
Epoch 124
Loss = 2.3019e-01, PNorm = 40.3527, GNorm = 3.5409, lr_0 = 8.1870e-04
Validation prc-auc = 0.222276
Epoch 125
Validation prc-auc = 0.220699
Epoch 126
Validation prc-auc = 0.233806
Epoch 127
Validation prc-auc = 0.240233
Epoch 128
Validation prc-auc = 0.246624
Epoch 129
Loss = 2.7831e-01, PNorm = 40.3830, GNorm = 3.4364, lr_0 = 8.1170e-04
Validation prc-auc = 0.241917
Epoch 130
Validation prc-auc = 0.243054
Epoch 131
Validation prc-auc = 0.242812
Epoch 132
Validation prc-auc = 0.245750
Epoch 133
Validation prc-auc = 0.240586
Epoch 134
Loss = 2.0288e-01, PNorm = 40.4099, GNorm = 2.5780, lr_0 = 8.0476e-04
Validation prc-auc = 0.241265
Epoch 135
Validation prc-auc = 0.247944
Epoch 136
Validation prc-auc = 0.249449
Epoch 137
Validation prc-auc = 0.250740
Epoch 138
Validation prc-auc = 0.237661
Epoch 139
Loss = 2.5281e-01, PNorm = 40.4359, GNorm = 3.8623, lr_0 = 7.9788e-04
Validation prc-auc = 0.234229
Epoch 140
Validation prc-auc = 0.234301
Epoch 141
Validation prc-auc = 0.225222
Epoch 142
Validation prc-auc = 0.220732
Epoch 143
Validation prc-auc = 0.220397
Epoch 144
Loss = 2.3779e-01, PNorm = 40.4681, GNorm = 3.5299, lr_0 = 7.9106e-04
Validation prc-auc = 0.220554
Epoch 145
Validation prc-auc = 0.225462
Epoch 146
Validation prc-auc = 0.225483
Epoch 147
Validation prc-auc = 0.236676
Epoch 148
Validation prc-auc = 0.243746
Epoch 149
Loss = 4.0633e-01, PNorm = 40.5002, GNorm = 5.2701, lr_0 = 7.8430e-04
Validation prc-auc = 0.250849
Epoch 150
Validation prc-auc = 0.247510
Epoch 151
Validation prc-auc = 0.248636
Epoch 152
Validation prc-auc = 0.251707
Epoch 153
Validation prc-auc = 0.243673
Epoch 154
Loss = 2.2712e-01, PNorm = 40.5285, GNorm = 3.0815, lr_0 = 7.7759e-04
Validation prc-auc = 0.240187
Epoch 155
Validation prc-auc = 0.245049
Epoch 156
Validation prc-auc = 0.252554
Epoch 157
Validation prc-auc = 0.240993
Epoch 158
Validation prc-auc = 0.208964
Epoch 159
Loss = 2.2189e-01, PNorm = 40.5655, GNorm = 3.8864, lr_0 = 7.7095e-04
Validation prc-auc = 0.216738
Epoch 160
Validation prc-auc = 0.239659
Epoch 161
Validation prc-auc = 0.247496
Epoch 162
Validation prc-auc = 0.230072
Epoch 163
Validation prc-auc = 0.232445
Epoch 164
Loss = 2.6534e-01, PNorm = 40.6058, GNorm = 2.8661, lr_0 = 7.6436e-04
Validation prc-auc = 0.237374
Epoch 165
Validation prc-auc = 0.241200
Epoch 166
Validation prc-auc = 0.257374
Epoch 167
Validation prc-auc = 0.223862
Epoch 168
Validation prc-auc = 0.211851
Epoch 169
Loss = 1.9964e-01, PNorm = 40.6483, GNorm = 2.7829, lr_0 = 7.5782e-04
Validation prc-auc = 0.213196
Epoch 170
Validation prc-auc = 0.227569
Epoch 171
Validation prc-auc = 0.233440
Epoch 172
Validation prc-auc = 0.225886
Epoch 173
Validation prc-auc = 0.218099
Epoch 174
Loss = 1.6719e-01, PNorm = 40.6860, GNorm = 2.8314, lr_0 = 7.5134e-04
Validation prc-auc = 0.205738
Epoch 175
Validation prc-auc = 0.205071
Epoch 176
Validation prc-auc = 0.214869
Epoch 177
Validation prc-auc = 0.204431
Epoch 178
Validation prc-auc = 0.202172
Epoch 179
Loss = 2.5492e-01, PNorm = 40.7124, GNorm = 4.1108, lr_0 = 7.4492e-04
Validation prc-auc = 0.215275
Epoch 180
Validation prc-auc = 0.219921
Epoch 181
Validation prc-auc = 0.211434
Epoch 182
Validation prc-auc = 0.195865
Epoch 183
Validation prc-auc = 0.198939
Epoch 184
Loss = 2.1386e-01, PNorm = 40.7549, GNorm = 2.5392, lr_0 = 7.3855e-04
Validation prc-auc = 0.210654
Epoch 185
Validation prc-auc = 0.192989
Epoch 186
Validation prc-auc = 0.185350
Epoch 187
Validation prc-auc = 0.191915
Epoch 188
Validation prc-auc = 0.217479
Epoch 189
Loss = 2.6031e-01, PNorm = 40.7999, GNorm = 2.9767, lr_0 = 7.3224e-04
Validation prc-auc = 0.256659
Epoch 190
Validation prc-auc = 0.253653
Epoch 191
Validation prc-auc = 0.210403
Epoch 192
Validation prc-auc = 0.205324
Epoch 193
Validation prc-auc = 0.208327
Epoch 194
Loss = 3.7026e-01, PNorm = 40.8268, GNorm = 4.1873, lr_0 = 7.2598e-04
Validation prc-auc = 0.212496
Epoch 195
Validation prc-auc = 0.214300
Epoch 196
Validation prc-auc = 0.221399
Epoch 197
Validation prc-auc = 0.200623
Epoch 198
Validation prc-auc = 0.185018
Epoch 199
Loss = 2.7552e-01, PNorm = 40.8695, GNorm = 4.2273, lr_0 = 7.1977e-04
Validation prc-auc = 0.177910
Epoch 200
Validation prc-auc = 0.181800
Epoch 201
Validation prc-auc = 0.186213
Epoch 202
Validation prc-auc = 0.188621
Epoch 203
Validation prc-auc = 0.199521
Epoch 204
Loss = 1.7967e-01, PNorm = 40.9128, GNorm = 3.4069, lr_0 = 7.1362e-04
Validation prc-auc = 0.206935
Epoch 205
Validation prc-auc = 0.209844
Epoch 206
Validation prc-auc = 0.211677
Epoch 207
Validation prc-auc = 0.208743
Epoch 208
Validation prc-auc = 0.210906
Epoch 209
Loss = 1.5846e-01, PNorm = 40.9521, GNorm = 1.5358, lr_0 = 7.0752e-04
Validation prc-auc = 0.213458
Epoch 210
Validation prc-auc = 0.214377
Epoch 211
Validation prc-auc = 0.216690
Epoch 212
Validation prc-auc = 0.229348
Epoch 213
Validation prc-auc = 0.234301
Epoch 214
Loss = 1.0710e-01, PNorm = 40.9894, GNorm = 1.5108, lr_0 = 7.0147e-04
Validation prc-auc = 0.226682
Epoch 215
Validation prc-auc = 0.218979
Epoch 216
Validation prc-auc = 0.219981
Epoch 217
Validation prc-auc = 0.229918
Epoch 218
Validation prc-auc = 0.236304
Epoch 219
Loss = 1.7456e-01, PNorm = 41.0271, GNorm = 2.7442, lr_0 = 6.9548e-04
Validation prc-auc = 0.238049
Epoch 220
Validation prc-auc = 0.240325
Epoch 221
Validation prc-auc = 0.236707
Epoch 222
Validation prc-auc = 0.252862
Epoch 223
Validation prc-auc = 0.256622
Epoch 224
Loss = 1.1074e-01, PNorm = 41.0663, GNorm = 3.2092, lr_0 = 6.8953e-04
Validation prc-auc = 0.240644
Epoch 225
Validation prc-auc = 0.232227
Epoch 226
Validation prc-auc = 0.239652
Epoch 227
Validation prc-auc = 0.226906
Epoch 228
Validation prc-auc = 0.211770
Epoch 229
Loss = 1.1636e-01, PNorm = 41.1126, GNorm = 2.5470, lr_0 = 6.8364e-04
Validation prc-auc = 0.208054
Epoch 230
Validation prc-auc = 0.211267
Epoch 231
Validation prc-auc = 0.220983
Epoch 232
Validation prc-auc = 0.236029
Epoch 233
Validation prc-auc = 0.242374
Epoch 234
Loss = 1.3524e-01, PNorm = 41.1514, GNorm = 2.1654, lr_0 = 6.7779e-04
Validation prc-auc = 0.243064
Epoch 235
Validation prc-auc = 0.228745
Epoch 236
Validation prc-auc = 0.248683
Epoch 237
Validation prc-auc = 0.264324
Epoch 238
Validation prc-auc = 0.254840
Epoch 239
Loss = 1.1759e-01, PNorm = 41.1932, GNorm = 1.9098, lr_0 = 6.7200e-04
Validation prc-auc = 0.240818
Epoch 240
Validation prc-auc = 0.248438
Epoch 241
Validation prc-auc = 0.250206
Epoch 242
Validation prc-auc = 0.245623
Epoch 243
Validation prc-auc = 0.244429
Epoch 244
Loss = 1.9081e-01, PNorm = 41.2444, GNorm = 3.8449, lr_0 = 6.6625e-04
Validation prc-auc = 0.251850
Epoch 245
Validation prc-auc = 0.269002
Epoch 246
Validation prc-auc = 0.246152
Epoch 247
Validation prc-auc = 0.238370
Epoch 248
Validation prc-auc = 0.230099
Epoch 249
Loss = 8.3530e-02, PNorm = 41.2940, GNorm = 2.5963, lr_0 = 6.6056e-04
Validation prc-auc = 0.239971
Epoch 250
Validation prc-auc = 0.246478
Epoch 251
Validation prc-auc = 0.260742
Epoch 252
Validation prc-auc = 0.268970
Epoch 253
Validation prc-auc = 0.256480
Epoch 254
Loss = 1.2344e-01, PNorm = 41.3373, GNorm = 2.1200, lr_0 = 6.5491e-04
Validation prc-auc = 0.249219
Epoch 255
Validation prc-auc = 0.256221
Epoch 256
Validation prc-auc = 0.259176
Epoch 257
Validation prc-auc = 0.274978
Epoch 258
Validation prc-auc = 0.301077
Epoch 259
Loss = 1.2466e-01, PNorm = 41.3804, GNorm = 1.5552, lr_0 = 6.4931e-04
Validation prc-auc = 0.301433
Epoch 260
Validation prc-auc = 0.272974
Epoch 261
Validation prc-auc = 0.266885
Epoch 262
Validation prc-auc = 0.262593
Epoch 263
Validation prc-auc = 0.268503
Epoch 264
Loss = 1.4732e-01, PNorm = 41.4184, GNorm = 1.4902, lr_0 = 6.4376e-04
Validation prc-auc = 0.269018
Epoch 265
Validation prc-auc = 0.271201
Epoch 266
Validation prc-auc = 0.285663
Epoch 267
Validation prc-auc = 0.281158
Epoch 268
Validation prc-auc = 0.255432
Epoch 269
Loss = 9.3797e-02, PNorm = 41.4607, GNorm = 1.4686, lr_0 = 6.3826e-04
Validation prc-auc = 0.257571
Epoch 270
Validation prc-auc = 0.256530
Epoch 271
Validation prc-auc = 0.263292
Epoch 272
Validation prc-auc = 0.260784
Epoch 273
Validation prc-auc = 0.256763
Epoch 274
Loss = 2.0645e-01, PNorm = 41.5060, GNorm = 4.0391, lr_0 = 6.3280e-04
Validation prc-auc = 0.250255
Epoch 275
Validation prc-auc = 0.252644
Epoch 276
Validation prc-auc = 0.278417
Epoch 277
Validation prc-auc = 0.267294
Epoch 278
Validation prc-auc = 0.251109
Epoch 279
Loss = 1.7358e-01, PNorm = 41.5475, GNorm = 4.1762, lr_0 = 6.2739e-04
Validation prc-auc = 0.238352
Epoch 280
Validation prc-auc = 0.280226
Epoch 281
Validation prc-auc = 0.262114
Epoch 282
Validation prc-auc = 0.252179
Epoch 283
Validation prc-auc = 0.251619
Epoch 284
Loss = 1.3918e-01, PNorm = 41.5966, GNorm = 2.8519, lr_0 = 6.2203e-04
Validation prc-auc = 0.251416
Epoch 285
Validation prc-auc = 0.253525
Epoch 286
Validation prc-auc = 0.265057
Epoch 287
Validation prc-auc = 0.279522
Epoch 288
Validation prc-auc = 0.277586
Epoch 289
Loss = 5.6885e-02, PNorm = 41.6348, GNorm = 1.8683, lr_0 = 6.1671e-04
Validation prc-auc = 0.258326
Epoch 290
Validation prc-auc = 0.260260
Epoch 291
Validation prc-auc = 0.254271
Epoch 292
Validation prc-auc = 0.251656
Epoch 293
Validation prc-auc = 0.246656
Epoch 294
Loss = 5.2449e-02, PNorm = 41.6729, GNorm = 1.9547, lr_0 = 6.1144e-04
Validation prc-auc = 0.256001
Epoch 295
Validation prc-auc = 0.305773
Epoch 296
Validation prc-auc = 0.302653
Epoch 297
Validation prc-auc = 0.292046
Epoch 298
Validation prc-auc = 0.306760
Epoch 299
Loss = 6.4741e-02, PNorm = 41.7140, GNorm = 2.0693, lr_0 = 6.0621e-04
Validation prc-auc = 0.309394
Model 0 best validation prc-auc = 0.373824 on epoch 8
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.454880
Ensemble test prc-auc = 0.454880
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.088437
Epoch 1
Validation prc-auc = 0.091158
Epoch 2
Validation prc-auc = 0.126907
Epoch 3
Validation prc-auc = 0.210490
Epoch 4
Loss = 1.8569e+00, PNorm = 39.7795, GNorm = 22.4918, lr_0 = 6.5000e-04
Validation prc-auc = 0.261480
Epoch 5
Validation prc-auc = 0.304699
Epoch 6
Validation prc-auc = 0.305068
Epoch 7
Validation prc-auc = 0.313980
Epoch 8
Validation prc-auc = 0.329927
Epoch 9
Loss = 1.2035e+00, PNorm = 39.8091, GNorm = 11.5178, lr_0 = 9.9743e-04
Validation prc-auc = 0.328815
Epoch 10
Validation prc-auc = 0.329172
Epoch 11
Validation prc-auc = 0.344369
Epoch 12
Validation prc-auc = 0.346499
Epoch 13
Validation prc-auc = 0.308838
Epoch 14
Loss = 1.4556e+00, PNorm = 39.8443, GNorm = 26.9124, lr_0 = 9.8890e-04
Validation prc-auc = 0.281987
Epoch 15
Validation prc-auc = 0.351408
Epoch 16
Validation prc-auc = 0.349248
Epoch 17
Validation prc-auc = 0.309150
Epoch 18
Validation prc-auc = 0.312179
Epoch 19
Loss = 1.0240e+00, PNorm = 39.8749, GNorm = 10.3344, lr_0 = 9.8045e-04
Validation prc-auc = 0.278603
Epoch 20
Validation prc-auc = 0.284795
Epoch 21
Validation prc-auc = 0.311257
Epoch 22
Validation prc-auc = 0.306628
Epoch 23
Validation prc-auc = 0.341944
Epoch 24
Loss = 9.2854e-01, PNorm = 39.9050, GNorm = 12.5380, lr_0 = 9.7207e-04
Validation prc-auc = 0.360500
Epoch 25
Validation prc-auc = 0.364884
Epoch 26
Validation prc-auc = 0.351718
Epoch 27
Validation prc-auc = 0.346402
Epoch 28
Validation prc-auc = 0.335452
Epoch 29
Loss = 9.6147e-01, PNorm = 39.9306, GNorm = 10.3930, lr_0 = 9.6376e-04
Validation prc-auc = 0.344350
Epoch 30
Validation prc-auc = 0.339582
Epoch 31
Validation prc-auc = 0.306577
Epoch 32
Validation prc-auc = 0.302123
Epoch 33
Validation prc-auc = 0.306360
Epoch 34
Loss = 5.7834e-01, PNorm = 39.9527, GNorm = 10.2031, lr_0 = 9.5552e-04
Validation prc-auc = 0.271406
Epoch 35
Validation prc-auc = 0.265870
Epoch 36
Validation prc-auc = 0.258517
Epoch 37
Validation prc-auc = 0.263391
Epoch 38
Validation prc-auc = 0.242962
Epoch 39
Loss = 5.8010e-01, PNorm = 39.9730, GNorm = 5.9235, lr_0 = 9.4735e-04
Validation prc-auc = 0.246480
Epoch 40
Validation prc-auc = 0.251428
Epoch 41
Validation prc-auc = 0.266567
Epoch 42
Validation prc-auc = 0.274896
Epoch 43
Validation prc-auc = 0.278776
Epoch 44
Loss = 6.1646e-01, PNorm = 39.9906, GNorm = 7.6530, lr_0 = 9.3925e-04
Validation prc-auc = 0.271122
Epoch 45
Validation prc-auc = 0.256590
Epoch 46
Validation prc-auc = 0.244593
Epoch 47
Validation prc-auc = 0.238210
Epoch 48
Validation prc-auc = 0.240952
Epoch 49
Loss = 6.7226e-01, PNorm = 40.0090, GNorm = 6.2289, lr_0 = 9.3122e-04
Validation prc-auc = 0.248333
Epoch 50
Validation prc-auc = 0.235165
Epoch 51
Validation prc-auc = 0.236700
Epoch 52
Validation prc-auc = 0.242285
Epoch 53
Validation prc-auc = 0.230833
Epoch 54
Loss = 4.9460e-01, PNorm = 40.0256, GNorm = 8.1729, lr_0 = 9.2326e-04
Validation prc-auc = 0.275622
Epoch 55
Validation prc-auc = 0.275452
Epoch 56
Validation prc-auc = 0.270566
Epoch 57
Validation prc-auc = 0.264877
Epoch 58
Validation prc-auc = 0.255942
Epoch 59
Loss = 5.0998e-01, PNorm = 40.0429, GNorm = 6.2481, lr_0 = 9.1537e-04
Validation prc-auc = 0.211333
Epoch 60
Validation prc-auc = 0.224197
Epoch 61
Validation prc-auc = 0.239355
Epoch 62
Validation prc-auc = 0.240488
Epoch 63
Validation prc-auc = 0.238692
Epoch 64
Loss = 4.7159e-01, PNorm = 40.0570, GNorm = 6.4839, lr_0 = 9.0754e-04
Validation prc-auc = 0.238905
Epoch 65
Validation prc-auc = 0.250956
Epoch 66
Validation prc-auc = 0.261411
Epoch 67
Validation prc-auc = 0.273519
Epoch 68
Validation prc-auc = 0.270216
Epoch 69
Loss = 3.8865e-01, PNorm = 40.0719, GNorm = 4.9595, lr_0 = 8.9978e-04
Validation prc-auc = 0.269318
Epoch 70
Validation prc-auc = 0.266373
Epoch 71
Validation prc-auc = 0.269811
Epoch 72
Validation prc-auc = 0.276695
Epoch 73
Validation prc-auc = 0.287941
Epoch 74
Loss = 4.0326e-01, PNorm = 40.0851, GNorm = 4.4549, lr_0 = 8.9209e-04
Validation prc-auc = 0.330270
Epoch 75
Validation prc-auc = 0.326466
Epoch 76
Validation prc-auc = 0.337307
Epoch 77
Validation prc-auc = 0.338108
Epoch 78
Validation prc-auc = 0.335764
Epoch 79
Loss = 3.5388e-01, PNorm = 40.0995, GNorm = 5.7193, lr_0 = 8.8447e-04
Validation prc-auc = 0.324737
Epoch 80
Validation prc-auc = 0.352589
Epoch 81
Validation prc-auc = 0.345209
Epoch 82
Validation prc-auc = 0.321687
Epoch 83
Validation prc-auc = 0.289792
Epoch 84
Loss = 2.8393e-01, PNorm = 40.1120, GNorm = 4.6938, lr_0 = 8.7691e-04
Validation prc-auc = 0.280810
Epoch 85
Validation prc-auc = 0.282801
Epoch 86
Validation prc-auc = 0.283568
Epoch 87
Validation prc-auc = 0.299572
Epoch 88
Validation prc-auc = 0.326495
Epoch 89
Loss = 4.3304e-01, PNorm = 40.1267, GNorm = 7.6818, lr_0 = 8.6941e-04
Validation prc-auc = 0.330016
Epoch 90
Validation prc-auc = 0.326405
Epoch 91
Validation prc-auc = 0.311235
Epoch 92
Validation prc-auc = 0.316513
Epoch 93
Validation prc-auc = 0.406299
Epoch 94
Loss = 2.7164e-01, PNorm = 40.1397, GNorm = 3.4159, lr_0 = 8.6198e-04
Validation prc-auc = 0.411072
Epoch 95
Validation prc-auc = 0.367224
Epoch 96
Validation prc-auc = 0.321021
Epoch 97
Validation prc-auc = 0.338387
Epoch 98
Validation prc-auc = 0.325729
Epoch 99
Loss = 2.7330e-01, PNorm = 40.1527, GNorm = 2.8212, lr_0 = 8.5461e-04
Validation prc-auc = 0.282404
Epoch 100
Validation prc-auc = 0.248548
Epoch 101
Validation prc-auc = 0.250368
Epoch 102
Validation prc-auc = 0.266813
Epoch 103
Validation prc-auc = 0.272582
Epoch 104
Loss = 3.2798e-01, PNorm = 40.1711, GNorm = 4.7651, lr_0 = 8.4730e-04
Validation prc-auc = 0.272254
Epoch 105
Validation prc-auc = 0.263262
Epoch 106
Validation prc-auc = 0.249281
Epoch 107
Validation prc-auc = 0.250946
Epoch 108
Validation prc-auc = 0.259149
Epoch 109
Loss = 3.7106e-01, PNorm = 40.1853, GNorm = 4.8092, lr_0 = 8.4006e-04
Validation prc-auc = 0.255436
Epoch 110
Validation prc-auc = 0.264944
Epoch 111
Validation prc-auc = 0.251639
Epoch 112
Validation prc-auc = 0.294880
Epoch 113
Validation prc-auc = 0.293974
Epoch 114
Loss = 2.6060e-01, PNorm = 40.1996, GNorm = 3.2478, lr_0 = 8.3288e-04
Validation prc-auc = 0.245413
Epoch 115
Validation prc-auc = 0.236868
Epoch 116
Validation prc-auc = 0.233654
Epoch 117
Validation prc-auc = 0.237530
Epoch 118
Validation prc-auc = 0.239835
Epoch 119
Loss = 2.8419e-01, PNorm = 40.2133, GNorm = 3.8749, lr_0 = 8.2576e-04
Validation prc-auc = 0.249943
Epoch 120
Validation prc-auc = 0.247548
Epoch 121
Validation prc-auc = 0.236498
Epoch 122
Validation prc-auc = 0.218742
Epoch 123
Validation prc-auc = 0.220068
Epoch 124
Loss = 3.2144e-01, PNorm = 40.2301, GNorm = 4.4155, lr_0 = 8.1870e-04
Validation prc-auc = 0.236481
Epoch 125
Validation prc-auc = 0.229891
Epoch 126
Validation prc-auc = 0.215245
Epoch 127
Validation prc-auc = 0.207524
Epoch 128
Validation prc-auc = 0.195354
Epoch 129
Loss = 3.2525e-01, PNorm = 40.2509, GNorm = 3.9501, lr_0 = 8.1170e-04
Validation prc-auc = 0.186134
Epoch 130
Validation prc-auc = 0.184840
Epoch 131
Validation prc-auc = 0.186631
Epoch 132
Validation prc-auc = 0.203833
Epoch 133
Validation prc-auc = 0.209512
Epoch 134
Loss = 2.8747e-01, PNorm = 40.2738, GNorm = 5.9337, lr_0 = 8.0476e-04
Validation prc-auc = 0.209096
Epoch 135
Validation prc-auc = 0.212843
Epoch 136
Validation prc-auc = 0.215176
Epoch 137
Validation prc-auc = 0.217665
Epoch 138
Validation prc-auc = 0.211336
Epoch 139
Loss = 2.4902e-01, PNorm = 40.3021, GNorm = 3.8799, lr_0 = 7.9788e-04
Validation prc-auc = 0.212618
Epoch 140
Validation prc-auc = 0.216951
Epoch 141
Validation prc-auc = 0.226450
Epoch 142
Validation prc-auc = 0.241424
Epoch 143
Validation prc-auc = 0.252436
Epoch 144
Loss = 3.3783e-01, PNorm = 40.3345, GNorm = 3.8693, lr_0 = 7.9106e-04
Validation prc-auc = 0.238201
Epoch 145
Validation prc-auc = 0.247971
Epoch 146
Validation prc-auc = 0.250713
Epoch 147
Validation prc-auc = 0.255507
Epoch 148
Validation prc-auc = 0.260153
Epoch 149
Loss = 2.4281e-01, PNorm = 40.3674, GNorm = 2.7343, lr_0 = 7.8430e-04
Validation prc-auc = 0.264467
Epoch 150
Validation prc-auc = 0.258924
Epoch 151
Validation prc-auc = 0.244990
Epoch 152
Validation prc-auc = 0.238820
Epoch 153
Validation prc-auc = 0.241008
Epoch 154
Loss = 2.4993e-01, PNorm = 40.3939, GNorm = 3.3116, lr_0 = 7.7759e-04
Validation prc-auc = 0.237176
Epoch 155
Validation prc-auc = 0.238724
Epoch 156
Validation prc-auc = 0.234763
Epoch 157
Validation prc-auc = 0.221264
Epoch 158
Validation prc-auc = 0.211348
Epoch 159
Loss = 2.4092e-01, PNorm = 40.4243, GNorm = 3.4767, lr_0 = 7.7095e-04
Validation prc-auc = 0.211566
Epoch 160
Validation prc-auc = 0.215615
Epoch 161
Validation prc-auc = 0.222022
Epoch 162
Validation prc-auc = 0.227377
Epoch 163
Validation prc-auc = 0.240996
Epoch 164
Loss = 2.2762e-01, PNorm = 40.4567, GNorm = 2.8538, lr_0 = 7.6436e-04
Validation prc-auc = 0.245291
Epoch 165
Validation prc-auc = 0.257906
Epoch 166
Validation prc-auc = 0.254797
Epoch 167
Validation prc-auc = 0.253047
Epoch 168
Validation prc-auc = 0.256059
Epoch 169
Loss = 2.9170e-01, PNorm = 40.4975, GNorm = 3.9252, lr_0 = 7.5782e-04
Validation prc-auc = 0.264516
Epoch 170
Validation prc-auc = 0.256746
Epoch 171
Validation prc-auc = 0.258730
Epoch 172
Validation prc-auc = 0.264016
Epoch 173
Validation prc-auc = 0.260215
Epoch 174
Loss = 2.4049e-01, PNorm = 40.5342, GNorm = 4.0401, lr_0 = 7.5134e-04
Validation prc-auc = 0.244662
Epoch 175
Validation prc-auc = 0.265949
Epoch 176
Validation prc-auc = 0.247280
Epoch 177
Validation prc-auc = 0.239660
Epoch 178
Validation prc-auc = 0.235608
Epoch 179
Loss = 2.8221e-01, PNorm = 40.5716, GNorm = 5.1152, lr_0 = 7.4492e-04
Validation prc-auc = 0.230313
Epoch 180
Validation prc-auc = 0.237522
Epoch 181
Validation prc-auc = 0.234595
Epoch 182
Validation prc-auc = 0.224761
Epoch 183
Validation prc-auc = 0.221208
Epoch 184
Loss = 3.2005e-01, PNorm = 40.6060, GNorm = 3.6976, lr_0 = 7.3855e-04
Validation prc-auc = 0.227194
Epoch 185
Validation prc-auc = 0.243262
Epoch 186
Validation prc-auc = 0.244309
Epoch 187
Validation prc-auc = 0.252058
Epoch 188
Validation prc-auc = 0.249198
Epoch 189
Loss = 2.1807e-01, PNorm = 40.6360, GNorm = 2.3076, lr_0 = 7.3224e-04
Validation prc-auc = 0.249392
Epoch 190
Validation prc-auc = 0.258249
Epoch 191
Validation prc-auc = 0.260845
Epoch 192
Validation prc-auc = 0.266693
Epoch 193
Validation prc-auc = 0.268737
Epoch 194
Loss = 3.0028e-01, PNorm = 40.6673, GNorm = 6.3705, lr_0 = 7.2598e-04
Validation prc-auc = 0.262382
Epoch 195
Validation prc-auc = 0.256046
Epoch 196
Validation prc-auc = 0.242349
Epoch 197
Validation prc-auc = 0.261395
Epoch 198
Validation prc-auc = 0.278688
Epoch 199
Loss = 2.0531e-01, PNorm = 40.7093, GNorm = 2.9774, lr_0 = 7.1977e-04
Validation prc-auc = 0.262711
Epoch 200
Validation prc-auc = 0.254883
Epoch 201
Validation prc-auc = 0.253787
Epoch 202
Validation prc-auc = 0.232320
Epoch 203
Validation prc-auc = 0.233853
Epoch 204
Loss = 1.4072e-01, PNorm = 40.7462, GNorm = 2.7390, lr_0 = 7.1362e-04
Validation prc-auc = 0.234776
Epoch 205
Validation prc-auc = 0.241508
Epoch 206
Validation prc-auc = 0.229057
Epoch 207
Validation prc-auc = 0.226315
Epoch 208
Validation prc-auc = 0.242383
Epoch 209
Loss = 1.3210e-01, PNorm = 40.7844, GNorm = 2.2446, lr_0 = 7.0752e-04
Validation prc-auc = 0.264525
Epoch 210
Validation prc-auc = 0.259189
Epoch 211
Validation prc-auc = 0.241454
Epoch 212
Validation prc-auc = 0.234976
Epoch 213
Validation prc-auc = 0.222404
Epoch 214
Loss = 2.6695e-01, PNorm = 40.8144, GNorm = 2.9857, lr_0 = 7.0147e-04
Validation prc-auc = 0.227975
Epoch 215
Validation prc-auc = 0.215961
Epoch 216
Validation prc-auc = 0.210372
Epoch 217
Validation prc-auc = 0.188694
Epoch 218
Validation prc-auc = 0.176890
Epoch 219
Loss = 1.8931e-01, PNorm = 40.8558, GNorm = 3.6706, lr_0 = 6.9548e-04
Validation prc-auc = 0.170040
Epoch 220
Validation prc-auc = 0.188733
Epoch 221
Validation prc-auc = 0.202511
Epoch 222
Validation prc-auc = 0.269821
Epoch 223
Validation prc-auc = 0.325307
Epoch 224
Loss = 1.6670e-01, PNorm = 40.9022, GNorm = 3.0318, lr_0 = 6.8953e-04
Validation prc-auc = 0.329617
Epoch 225
Validation prc-auc = 0.333585
Epoch 226
Validation prc-auc = 0.337223
Epoch 227
Validation prc-auc = 0.298346
Epoch 228
Validation prc-auc = 0.249369
Epoch 229
Loss = 2.2075e-01, PNorm = 40.9399, GNorm = 2.8436, lr_0 = 6.8364e-04
Validation prc-auc = 0.238757
Epoch 230
Validation prc-auc = 0.237566
Epoch 231
Validation prc-auc = 0.293131
Epoch 232
Validation prc-auc = 0.255438
Epoch 233
Validation prc-auc = 0.263472
Epoch 234
Loss = 1.8514e-01, PNorm = 40.9708, GNorm = 2.1388, lr_0 = 6.7779e-04
Validation prc-auc = 0.270842
Epoch 235
Validation prc-auc = 0.257997
Epoch 236
Validation prc-auc = 0.266634
Epoch 237
Validation prc-auc = 0.270101
Epoch 238
Validation prc-auc = 0.266042
Epoch 239
Loss = 1.5374e-01, PNorm = 41.0058, GNorm = 2.5445, lr_0 = 6.7200e-04
Validation prc-auc = 0.278164
Epoch 240
Validation prc-auc = 0.266696
Epoch 241
Validation prc-auc = 0.255148
Epoch 242
Validation prc-auc = 0.239472
Epoch 243
Validation prc-auc = 0.238562
Epoch 244
Loss = 2.4728e-01, PNorm = 41.0295, GNorm = 4.0461, lr_0 = 6.6625e-04
Validation prc-auc = 0.230269
Epoch 245
Validation prc-auc = 0.230189
Epoch 246
Validation prc-auc = 0.235543
Epoch 247
Validation prc-auc = 0.243035
Epoch 248
Validation prc-auc = 0.239518
Epoch 249
Loss = 1.6686e-01, PNorm = 41.0738, GNorm = 3.0360, lr_0 = 6.6056e-04
Validation prc-auc = 0.239735
Epoch 250
Validation prc-auc = 0.245961
Epoch 251
Validation prc-auc = 0.251840
Epoch 252
Validation prc-auc = 0.258552
Epoch 253
Validation prc-auc = 0.251088
Epoch 254
Loss = 1.0745e-01, PNorm = 41.1066, GNorm = 1.8971, lr_0 = 6.5491e-04
Validation prc-auc = 0.242753
Epoch 255
Validation prc-auc = 0.234962
Epoch 256
Validation prc-auc = 0.233075
Epoch 257
Validation prc-auc = 0.236633
Epoch 258
Validation prc-auc = 0.232559
Epoch 259
Loss = 1.3478e-01, PNorm = 41.1418, GNorm = 3.2007, lr_0 = 6.4931e-04
Validation prc-auc = 0.240447
Epoch 260
Validation prc-auc = 0.234016
Epoch 261
Validation prc-auc = 0.228012
Epoch 262
Validation prc-auc = 0.233164
Epoch 263
Validation prc-auc = 0.254246
Epoch 264
Loss = 1.6002e-01, PNorm = 41.1755, GNorm = 3.3413, lr_0 = 6.4376e-04
Validation prc-auc = 0.278676
Epoch 265
Validation prc-auc = 0.280871
Epoch 266
Validation prc-auc = 0.283054
Epoch 267
Validation prc-auc = 0.276181
Epoch 268
Validation prc-auc = 0.272279
Epoch 269
Loss = 1.2573e-01, PNorm = 41.2126, GNorm = 2.2041, lr_0 = 6.3826e-04
Validation prc-auc = 0.274401
Epoch 270
Validation prc-auc = 0.272016
Epoch 271
Validation prc-auc = 0.272043
Epoch 272
Validation prc-auc = 0.274867
Epoch 273
Validation prc-auc = 0.276082
Epoch 274
Loss = 9.3569e-02, PNorm = 41.2556, GNorm = 2.7489, lr_0 = 6.3280e-04
Validation prc-auc = 0.265976
Epoch 275
Validation prc-auc = 0.263457
Epoch 276
Validation prc-auc = 0.256243
Epoch 277
Validation prc-auc = 0.254553
Epoch 278
Validation prc-auc = 0.249959
Epoch 279
Loss = 2.3041e-01, PNorm = 41.2946, GNorm = 3.9431, lr_0 = 6.2739e-04
Validation prc-auc = 0.241429
Epoch 280
Validation prc-auc = 0.230663
Epoch 281
Validation prc-auc = 0.218187
Epoch 282
Validation prc-auc = 0.212099
Epoch 283
Validation prc-auc = 0.216631
Epoch 284
Loss = 1.5827e-01, PNorm = 41.3395, GNorm = 1.8671, lr_0 = 6.2203e-04
Validation prc-auc = 0.227866
Epoch 285
Validation prc-auc = 0.252050
Epoch 286
Validation prc-auc = 0.239099
Epoch 287
Validation prc-auc = 0.234144
Epoch 288
Validation prc-auc = 0.223977
Epoch 289
Loss = 1.3716e-01, PNorm = 41.3765, GNorm = 1.6502, lr_0 = 6.1671e-04
Validation prc-auc = 0.216410
Epoch 290
Validation prc-auc = 0.218226
Epoch 291
Validation prc-auc = 0.213094
Epoch 292
Validation prc-auc = 0.208368
Epoch 293
Validation prc-auc = 0.208365
Epoch 294
Loss = 1.0827e-01, PNorm = 41.4128, GNorm = 2.4238, lr_0 = 6.1144e-04
Validation prc-auc = 0.220436
Epoch 295
Validation prc-auc = 0.223230
Epoch 296
Validation prc-auc = 0.216127
Epoch 297
Validation prc-auc = 0.215870
Epoch 298
Validation prc-auc = 0.209313
Epoch 299
Loss = 8.8515e-02, PNorm = 41.4463, GNorm = 1.6385, lr_0 = 6.0621e-04
Validation prc-auc = 0.214180
Model 0 best validation prc-auc = 0.411072 on epoch 94
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.432339
Ensemble test prc-auc = 0.432339
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.096514
Epoch 1
Validation prc-auc = 0.096795
Epoch 2
Validation prc-auc = 0.129970
Epoch 3
Validation prc-auc = 0.219491
Epoch 4
Loss = 1.7263e+00, PNorm = 39.7800, GNorm = 16.0686, lr_0 = 6.5000e-04
Validation prc-auc = 0.261961
Epoch 5
Validation prc-auc = 0.302390
Epoch 6
Validation prc-auc = 0.329925
Epoch 7
Validation prc-auc = 0.326200
Epoch 8
Validation prc-auc = 0.328147
Epoch 9
Loss = 1.6894e+00, PNorm = 39.8102, GNorm = 13.6302, lr_0 = 9.9743e-04
Validation prc-auc = 0.376451
Epoch 10
Validation prc-auc = 0.389746
Epoch 11
Validation prc-auc = 0.340279
Epoch 12
Validation prc-auc = 0.343184
Epoch 13
Validation prc-auc = 0.354194
Epoch 14
Loss = 9.7309e-01, PNorm = 39.8438, GNorm = 12.8990, lr_0 = 9.8890e-04
Validation prc-auc = 0.336606
Epoch 15
Validation prc-auc = 0.327013
Epoch 16
Validation prc-auc = 0.316104
Epoch 17
Validation prc-auc = 0.303940
Epoch 18
Validation prc-auc = 0.303699
Epoch 19
Loss = 9.4561e-01, PNorm = 39.8744, GNorm = 11.7306, lr_0 = 9.8045e-04
Validation prc-auc = 0.303818
Epoch 20
Validation prc-auc = 0.302896
Epoch 21
Validation prc-auc = 0.231375
Epoch 22
Validation prc-auc = 0.261294
Epoch 23
Validation prc-auc = 0.293451
Epoch 24
Loss = 1.3248e+00, PNorm = 39.8995, GNorm = 12.1780, lr_0 = 9.7207e-04
Validation prc-auc = 0.305545
Epoch 25
Validation prc-auc = 0.290373
Epoch 26
Validation prc-auc = 0.329890
Epoch 27
Validation prc-auc = 0.327947
Epoch 28
Validation prc-auc = 0.286113
Epoch 29
Loss = 5.5976e-01, PNorm = 39.9198, GNorm = 13.2495, lr_0 = 9.6376e-04
Validation prc-auc = 0.284905
Epoch 30
Validation prc-auc = 0.315476
Epoch 31
Validation prc-auc = 0.300886
Epoch 32
Validation prc-auc = 0.276605
Epoch 33
Validation prc-auc = 0.265534
Epoch 34
Loss = 9.3031e-01, PNorm = 39.9385, GNorm = 10.1162, lr_0 = 9.5552e-04
Validation prc-auc = 0.274918
Epoch 35
Validation prc-auc = 0.281213
Epoch 36
Validation prc-auc = 0.285625
Epoch 37
Validation prc-auc = 0.240289
Epoch 38
Validation prc-auc = 0.238984
Epoch 39
Loss = 7.3647e-01, PNorm = 39.9545, GNorm = 8.2492, lr_0 = 9.4735e-04
Validation prc-auc = 0.294046
Epoch 40
Validation prc-auc = 0.306379
Epoch 41
Validation prc-auc = 0.293984
Epoch 42
Validation prc-auc = 0.283200
Epoch 43
Validation prc-auc = 0.282350
Epoch 44
Loss = 7.2443e-01, PNorm = 39.9745, GNorm = 10.1537, lr_0 = 9.3925e-04
Validation prc-auc = 0.276708
Epoch 45
Validation prc-auc = 0.263083
Epoch 46
Validation prc-auc = 0.263726
Epoch 47
Validation prc-auc = 0.266498
Epoch 48
Validation prc-auc = 0.266765
Epoch 49
Loss = 4.3069e-01, PNorm = 39.9924, GNorm = 6.7479, lr_0 = 9.3122e-04
Validation prc-auc = 0.282703
Epoch 50
Validation prc-auc = 0.290714
Epoch 51
Validation prc-auc = 0.273060
Epoch 52
Validation prc-auc = 0.271798
Epoch 53
Validation prc-auc = 0.277594
Epoch 54
Loss = 4.3377e-01, PNorm = 40.0122, GNorm = 9.8392, lr_0 = 9.2326e-04
Validation prc-auc = 0.262285
Epoch 55
Validation prc-auc = 0.251240
Epoch 56
Validation prc-auc = 0.286393
Epoch 57
Validation prc-auc = 0.303228
Epoch 58
Validation prc-auc = 0.279831
Epoch 59
Loss = 6.9886e-01, PNorm = 40.0377, GNorm = 7.7347, lr_0 = 9.1537e-04
Validation prc-auc = 0.262691
Epoch 60
Validation prc-auc = 0.248276
Epoch 61
Validation prc-auc = 0.230457
Epoch 62
Validation prc-auc = 0.237518
Epoch 63
Validation prc-auc = 0.264795
Epoch 64
Loss = 3.5791e-01, PNorm = 40.0600, GNorm = 4.4069, lr_0 = 9.0754e-04
Validation prc-auc = 0.275242
Epoch 65
Validation prc-auc = 0.283393
Epoch 66
Validation prc-auc = 0.273789
Epoch 67
Validation prc-auc = 0.283484
Epoch 68
Validation prc-auc = 0.275038
Epoch 69
Loss = 4.5250e-01, PNorm = 40.0823, GNorm = 5.6119, lr_0 = 8.9978e-04
Validation prc-auc = 0.239413
Epoch 70
Validation prc-auc = 0.217409
Epoch 71
Validation prc-auc = 0.290422
Epoch 72
Validation prc-auc = 0.289284
Epoch 73
Validation prc-auc = 0.292734
Epoch 74
Loss = 4.1380e-01, PNorm = 40.1040, GNorm = 5.5240, lr_0 = 8.9209e-04
Validation prc-auc = 0.202435
Epoch 75
Validation prc-auc = 0.222295
Epoch 76
Validation prc-auc = 0.241573
Epoch 77
Validation prc-auc = 0.241423
Epoch 78
Validation prc-auc = 0.240614
Epoch 79
Loss = 4.3905e-01, PNorm = 40.1196, GNorm = 7.7382, lr_0 = 8.8447e-04
Validation prc-auc = 0.243211
Epoch 80
Validation prc-auc = 0.253080
Epoch 81
Validation prc-auc = 0.239016
Epoch 82
Validation prc-auc = 0.238038
Epoch 83
Validation prc-auc = 0.229112
Epoch 84
Loss = 4.3193e-01, PNorm = 40.1341, GNorm = 4.9219, lr_0 = 8.7691e-04
Validation prc-auc = 0.223658
Epoch 85
Validation prc-auc = 0.215658
Epoch 86
Validation prc-auc = 0.219113
Epoch 87
Validation prc-auc = 0.200618
Epoch 88
Validation prc-auc = 0.198208
Epoch 89
Loss = 3.1886e-01, PNorm = 40.1486, GNorm = 4.7069, lr_0 = 8.6941e-04
Validation prc-auc = 0.202587
Epoch 90
Validation prc-auc = 0.199754
Epoch 91
Validation prc-auc = 0.201115
Epoch 92
Validation prc-auc = 0.203593
Epoch 93
Validation prc-auc = 0.196724
Epoch 94
Loss = 4.3766e-01, PNorm = 40.1643, GNorm = 7.8886, lr_0 = 8.6198e-04
Validation prc-auc = 0.199609
Epoch 95
Validation prc-auc = 0.198573
Epoch 96
Validation prc-auc = 0.187649
Epoch 97
Validation prc-auc = 0.181837
Epoch 98
Validation prc-auc = 0.176551
Epoch 99
Loss = 3.2681e-01, PNorm = 40.1793, GNorm = 4.4175, lr_0 = 8.5461e-04
Validation prc-auc = 0.173052
Epoch 100
Validation prc-auc = 0.172520
Epoch 101
Validation prc-auc = 0.180911
Epoch 102
Validation prc-auc = 0.185049
Epoch 103
Validation prc-auc = 0.191283
Epoch 104
Loss = 3.0354e-01, PNorm = 40.1993, GNorm = 5.9279, lr_0 = 8.4730e-04
Validation prc-auc = 0.208509
Epoch 105
Validation prc-auc = 0.207038
Epoch 106
Validation prc-auc = 0.198900
Epoch 107
Validation prc-auc = 0.190874
Epoch 108
Validation prc-auc = 0.181438
Epoch 109
Loss = 3.7138e-01, PNorm = 40.2248, GNorm = 4.8510, lr_0 = 8.4006e-04
Validation prc-auc = 0.189501
Epoch 110
Validation prc-auc = 0.191891
Epoch 111
Validation prc-auc = 0.188286
Epoch 112
Validation prc-auc = 0.179899
Epoch 113
Validation prc-auc = 0.181508
Epoch 114
Loss = 2.3043e-01, PNorm = 40.2416, GNorm = 3.0992, lr_0 = 8.3288e-04
Validation prc-auc = 0.183136
Epoch 115
Validation prc-auc = 0.198037
Epoch 116
Validation prc-auc = 0.222795
Epoch 117
Validation prc-auc = 0.218398
Epoch 118
Validation prc-auc = 0.236866
Epoch 119
Loss = 2.5468e-01, PNorm = 40.2591, GNorm = 3.3737, lr_0 = 8.2576e-04
Validation prc-auc = 0.245901
Epoch 120
Validation prc-auc = 0.255481
Epoch 121
Validation prc-auc = 0.251600
Epoch 122
Validation prc-auc = 0.254157
Epoch 123
Validation prc-auc = 0.252614
Epoch 124
Loss = 2.8122e-01, PNorm = 40.2802, GNorm = 3.3782, lr_0 = 8.1870e-04
Validation prc-auc = 0.246828
Epoch 125
Validation prc-auc = 0.234469
Epoch 126
Validation prc-auc = 0.223173
Epoch 127
Validation prc-auc = 0.234532
Epoch 128
Validation prc-auc = 0.240575
Epoch 129
Loss = 3.6057e-01, PNorm = 40.3029, GNorm = 3.2289, lr_0 = 8.1170e-04
Validation prc-auc = 0.247624
Epoch 130
Validation prc-auc = 0.255433
Epoch 131
Validation prc-auc = 0.274974
Epoch 132
Validation prc-auc = 0.260602
Epoch 133
Validation prc-auc = 0.247044
Epoch 134
Loss = 2.8755e-01, PNorm = 40.3276, GNorm = 3.7651, lr_0 = 8.0476e-04
Validation prc-auc = 0.247902
Epoch 135
Validation prc-auc = 0.240551
Epoch 136
Validation prc-auc = 0.220843
Epoch 137
Validation prc-auc = 0.210457
Epoch 138
Validation prc-auc = 0.217329
Epoch 139
Loss = 2.0960e-01, PNorm = 40.3549, GNorm = 3.4060, lr_0 = 7.9788e-04
Validation prc-auc = 0.221338
Epoch 140
Validation prc-auc = 0.221907
Epoch 141
Validation prc-auc = 0.219520
Epoch 142
Validation prc-auc = 0.221690
Epoch 143
Validation prc-auc = 0.220497
Epoch 144
Loss = 2.5507e-01, PNorm = 40.3823, GNorm = 4.4701, lr_0 = 7.9106e-04
Validation prc-auc = 0.223266
Epoch 145
Validation prc-auc = 0.225017
Epoch 146
Validation prc-auc = 0.225084
Epoch 147
Validation prc-auc = 0.227414
Epoch 148
Validation prc-auc = 0.236600
Epoch 149
Loss = 2.9330e-01, PNorm = 40.4165, GNorm = 2.9396, lr_0 = 7.8430e-04
Validation prc-auc = 0.252007
Epoch 150
Validation prc-auc = 0.245774
Epoch 151
Validation prc-auc = 0.234695
Epoch 152
Validation prc-auc = 0.237617
Epoch 153
Validation prc-auc = 0.238401
Epoch 154
Loss = 2.4787e-01, PNorm = 40.4545, GNorm = 4.5529, lr_0 = 7.7759e-04
Validation prc-auc = 0.238695
Epoch 155
Validation prc-auc = 0.238706
Epoch 156
Validation prc-auc = 0.237092
Epoch 157
Validation prc-auc = 0.231461
Epoch 158
Validation prc-auc = 0.230987
Epoch 159
Loss = 2.5222e-01, PNorm = 40.4953, GNorm = 4.6342, lr_0 = 7.7095e-04
Validation prc-auc = 0.238577
Epoch 160
Validation prc-auc = 0.237428
Epoch 161
Validation prc-auc = 0.240642
Epoch 162
Validation prc-auc = 0.254605
Epoch 163
Validation prc-auc = 0.237891
Epoch 164
Loss = 3.5303e-01, PNorm = 40.5264, GNorm = 5.0900, lr_0 = 7.6436e-04
Validation prc-auc = 0.218355
Epoch 165
Validation prc-auc = 0.197768
Epoch 166
Validation prc-auc = 0.210631
Epoch 167
Validation prc-auc = 0.219866
Epoch 168
Validation prc-auc = 0.240432
Epoch 169
Loss = 2.2854e-01, PNorm = 40.5674, GNorm = 4.0213, lr_0 = 7.5782e-04
Validation prc-auc = 0.263308
Epoch 170
Validation prc-auc = 0.263598
Epoch 171
Validation prc-auc = 0.228876
Epoch 172
Validation prc-auc = 0.202081
Epoch 173
Validation prc-auc = 0.197693
Epoch 174
Loss = 2.1772e-01, PNorm = 40.5937, GNorm = 2.2343, lr_0 = 7.5134e-04
Validation prc-auc = 0.216613
Epoch 175
Validation prc-auc = 0.243770
Epoch 176
Validation prc-auc = 0.269031
Epoch 177
Validation prc-auc = 0.298284
Epoch 178
Validation prc-auc = 0.268191
Epoch 179
Loss = 2.5850e-01, PNorm = 40.6297, GNorm = 2.9935, lr_0 = 7.4492e-04
Validation prc-auc = 0.220989
Epoch 180
Validation prc-auc = 0.196369
Epoch 181
Validation prc-auc = 0.189162
Epoch 182
Validation prc-auc = 0.191343
Epoch 183
Validation prc-auc = 0.195913
Epoch 184
Loss = 1.8268e-01, PNorm = 40.6660, GNorm = 2.7922, lr_0 = 7.3855e-04
Validation prc-auc = 0.203420
Epoch 185
Validation prc-auc = 0.189661
Epoch 186
Validation prc-auc = 0.192199
Epoch 187
Validation prc-auc = 0.194910
Epoch 188
Validation prc-auc = 0.205472
Epoch 189
Loss = 2.6675e-01, PNorm = 40.6968, GNorm = 3.9787, lr_0 = 7.3224e-04
Validation prc-auc = 0.229789
Epoch 190
Validation prc-auc = 0.235946
Epoch 191
Validation prc-auc = 0.249363
Epoch 192
Validation prc-auc = 0.254920
Epoch 193
Validation prc-auc = 0.250007
Epoch 194
Loss = 1.7639e-01, PNorm = 40.7346, GNorm = 3.5014, lr_0 = 7.2598e-04
Validation prc-auc = 0.234925
Epoch 195
Validation prc-auc = 0.190387
Epoch 196
Validation prc-auc = 0.188499
Epoch 197
Validation prc-auc = 0.201724
Epoch 198
Validation prc-auc = 0.213307
Epoch 199
Loss = 2.4665e-01, PNorm = 40.7809, GNorm = 4.1670, lr_0 = 7.1977e-04
Validation prc-auc = 0.203550
Epoch 200
Validation prc-auc = 0.200472
Epoch 201
Validation prc-auc = 0.175579
Epoch 202
Validation prc-auc = 0.186372
Epoch 203
Validation prc-auc = 0.190553
Epoch 204
Loss = 1.7116e-01, PNorm = 40.8124, GNorm = 3.3023, lr_0 = 7.1362e-04
Validation prc-auc = 0.210713
Epoch 205
Validation prc-auc = 0.226992
Epoch 206
Validation prc-auc = 0.224556
Epoch 207
Validation prc-auc = 0.221901
Epoch 208
Validation prc-auc = 0.223303
Epoch 209
Loss = 2.4738e-01, PNorm = 40.8519, GNorm = 3.9085, lr_0 = 7.0752e-04
Validation prc-auc = 0.209195
Epoch 210
Validation prc-auc = 0.218115
Epoch 211
Validation prc-auc = 0.197469
Epoch 212
Validation prc-auc = 0.190605
Epoch 213
Validation prc-auc = 0.186573
Epoch 214
Loss = 1.4916e-01, PNorm = 40.8958, GNorm = 3.0209, lr_0 = 7.0147e-04
Validation prc-auc = 0.185885
Epoch 215
Validation prc-auc = 0.182465
Epoch 216
Validation prc-auc = 0.183667
Epoch 217
Validation prc-auc = 0.211973
Epoch 218
Validation prc-auc = 0.225167
Epoch 219
Loss = 2.0024e-01, PNorm = 40.9473, GNorm = 3.8398, lr_0 = 6.9548e-04
Validation prc-auc = 0.234289
Epoch 220
Validation prc-auc = 0.234025
Epoch 221
Validation prc-auc = 0.228627
Epoch 222
Validation prc-auc = 0.234848
Epoch 223
Validation prc-auc = 0.233902
Epoch 224
Loss = 2.2593e-01, PNorm = 40.9903, GNorm = 4.5020, lr_0 = 6.8953e-04
Validation prc-auc = 0.238063
Epoch 225
Validation prc-auc = 0.241439
Epoch 226
Validation prc-auc = 0.247113
Epoch 227
Validation prc-auc = 0.251535
Epoch 228
Validation prc-auc = 0.241238
Epoch 229
Loss = 1.8990e-01, PNorm = 41.0389, GNorm = 3.2386, lr_0 = 6.8364e-04
Validation prc-auc = 0.233878
Epoch 230
Validation prc-auc = 0.237159
Epoch 231
Validation prc-auc = 0.239151
Epoch 232
Validation prc-auc = 0.237206
Epoch 233
Validation prc-auc = 0.246687
Epoch 234
Loss = 1.3778e-01, PNorm = 41.0825, GNorm = 2.1742, lr_0 = 6.7779e-04
Validation prc-auc = 0.248183
Epoch 235
Validation prc-auc = 0.243830
Epoch 236
Validation prc-auc = 0.221387
Epoch 237
Validation prc-auc = 0.233622
Epoch 238
Validation prc-auc = 0.238734
Epoch 239
Loss = 1.9981e-01, PNorm = 41.1250, GNorm = 3.0232, lr_0 = 6.7200e-04
Validation prc-auc = 0.234403
Epoch 240
Validation prc-auc = 0.227374
Epoch 241
Validation prc-auc = 0.231210
Epoch 242
Validation prc-auc = 0.211582
Epoch 243
Validation prc-auc = 0.197956
Epoch 244
Loss = 1.9031e-01, PNorm = 41.1624, GNorm = 3.4200, lr_0 = 6.6625e-04
Validation prc-auc = 0.193379
Epoch 245
Validation prc-auc = 0.182195
Epoch 246
Validation prc-auc = 0.181671
Epoch 247
Validation prc-auc = 0.189883
Epoch 248
Validation prc-auc = 0.204563
Epoch 249
Loss = 2.2423e-01, PNorm = 41.1992, GNorm = 4.4579, lr_0 = 6.6056e-04
Validation prc-auc = 0.189344
Epoch 250
Validation prc-auc = 0.184366
Epoch 251
Validation prc-auc = 0.203636
Epoch 252
Validation prc-auc = 0.201312
Epoch 253
Validation prc-auc = 0.225673
Epoch 254
Loss = 1.1626e-01, PNorm = 41.2437, GNorm = 2.2050, lr_0 = 6.5491e-04
Validation prc-auc = 0.223760
Epoch 255
Validation prc-auc = 0.221217
Epoch 256
Validation prc-auc = 0.216777
Epoch 257
Validation prc-auc = 0.234241
Epoch 258
Validation prc-auc = 0.241297
Epoch 259
Loss = 1.5415e-01, PNorm = 41.2871, GNorm = 2.7741, lr_0 = 6.4931e-04
Validation prc-auc = 0.249294
Epoch 260
Validation prc-auc = 0.252004
Epoch 261
Validation prc-auc = 0.249960
Epoch 262
Validation prc-auc = 0.262204
Epoch 263
Validation prc-auc = 0.254750
Epoch 264
Loss = 1.9896e-01, PNorm = 41.3281, GNorm = 3.9307, lr_0 = 6.4376e-04
Validation prc-auc = 0.243803
Epoch 265
Validation prc-auc = 0.225412
Epoch 266
Validation prc-auc = 0.201657
Epoch 267
Validation prc-auc = 0.198829
Epoch 268
Validation prc-auc = 0.209746
Epoch 269
Loss = 1.0260e-01, PNorm = 41.3646, GNorm = 2.6841, lr_0 = 6.3826e-04
Validation prc-auc = 0.231351
Epoch 270
Validation prc-auc = 0.239944
Epoch 271
Validation prc-auc = 0.241966
Epoch 272
Validation prc-auc = 0.249402
Epoch 273
Validation prc-auc = 0.240654
Epoch 274
Loss = 1.2343e-01, PNorm = 41.4029, GNorm = 2.8620, lr_0 = 6.3280e-04
Validation prc-auc = 0.242035
Epoch 275
Validation prc-auc = 0.247511
Epoch 276
Validation prc-auc = 0.239272
Epoch 277
Validation prc-auc = 0.246859
Epoch 278
Validation prc-auc = 0.244093
Epoch 279
Loss = 1.5093e-01, PNorm = 41.4452, GNorm = 2.0207, lr_0 = 6.2739e-04
Validation prc-auc = 0.246878
Epoch 280
Validation prc-auc = 0.252271
Epoch 281
Validation prc-auc = 0.255549
Epoch 282
Validation prc-auc = 0.247987
Epoch 283
Validation prc-auc = 0.228528
Epoch 284
Loss = 1.1495e-01, PNorm = 41.4781, GNorm = 3.6748, lr_0 = 6.2203e-04
Validation prc-auc = 0.284346
Epoch 285
Validation prc-auc = 0.281357
Epoch 286
Validation prc-auc = 0.280973
Epoch 287
Validation prc-auc = 0.281814
Epoch 288
Validation prc-auc = 0.242196
Epoch 289
Loss = 1.0050e-01, PNorm = 41.5142, GNorm = 2.7697, lr_0 = 6.1671e-04
Validation prc-auc = 0.243238
Epoch 290
Validation prc-auc = 0.234402
Epoch 291
Validation prc-auc = 0.223665
Epoch 292
Validation prc-auc = 0.213287
Epoch 293
Validation prc-auc = 0.208816
Epoch 294
Loss = 1.8952e-01, PNorm = 41.5480, GNorm = 3.2459, lr_0 = 6.1144e-04
Validation prc-auc = 0.208978
Epoch 295
Validation prc-auc = 0.213572
Epoch 296
Validation prc-auc = 0.219234
Epoch 297
Validation prc-auc = 0.218863
Epoch 298
Validation prc-auc = 0.215828
Epoch 299
Loss = 1.7429e-01, PNorm = 41.5766, GNorm = 1.8888, lr_0 = 6.0621e-04
Validation prc-auc = 0.221762
Model 0 best validation prc-auc = 0.389746 on epoch 10
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.478224
Ensemble test prc-auc = 0.478224
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.091725
Epoch 1
Validation prc-auc = 0.096228
Epoch 2
Validation prc-auc = 0.138045
Epoch 3
Validation prc-auc = 0.228313
Epoch 4
Loss = 2.5142e+00, PNorm = 39.7807, GNorm = 23.5009, lr_0 = 6.5000e-04
Validation prc-auc = 0.252758
Epoch 5
Validation prc-auc = 0.308371
Epoch 6
Validation prc-auc = 0.320467
Epoch 7
Validation prc-auc = 0.300892
Epoch 8
Validation prc-auc = 0.346231
Epoch 9
Loss = 1.1685e+00, PNorm = 39.8119, GNorm = 16.5164, lr_0 = 9.9743e-04
Validation prc-auc = 0.336000
Epoch 10
Validation prc-auc = 0.354314
Epoch 11
Validation prc-auc = 0.341492
Epoch 12
Validation prc-auc = 0.349215
Epoch 13
Validation prc-auc = 0.359807
Epoch 14
Loss = 1.3589e+00, PNorm = 39.8471, GNorm = 17.0326, lr_0 = 9.8890e-04
Validation prc-auc = 0.322807
Epoch 15
Validation prc-auc = 0.249048
Epoch 16
Validation prc-auc = 0.213388
Epoch 17
Validation prc-auc = 0.210590
Epoch 18
Validation prc-auc = 0.208597
Epoch 19
Loss = 7.5753e-01, PNorm = 39.8766, GNorm = 19.6118, lr_0 = 9.8045e-04
Validation prc-auc = 0.203991
Epoch 20
Validation prc-auc = 0.205999
Epoch 21
Validation prc-auc = 0.193486
Epoch 22
Validation prc-auc = 0.197530
Epoch 23
Validation prc-auc = 0.171603
Epoch 24
Loss = 1.2537e+00, PNorm = 39.9045, GNorm = 17.5959, lr_0 = 9.7207e-04
Validation prc-auc = 0.180789
Epoch 25
Validation prc-auc = 0.209192
Epoch 26
Validation prc-auc = 0.195714
Epoch 27
Validation prc-auc = 0.199641
Epoch 28
Validation prc-auc = 0.206517
Epoch 29
Loss = 6.1790e-01, PNorm = 39.9216, GNorm = 8.2491, lr_0 = 9.6376e-04
Validation prc-auc = 0.215068
Epoch 30
Validation prc-auc = 0.217381
Epoch 31
Validation prc-auc = 0.226639
Epoch 32
Validation prc-auc = 0.236101
Epoch 33
Validation prc-auc = 0.269375
Epoch 34
Loss = 7.6670e-01, PNorm = 39.9406, GNorm = 8.9870, lr_0 = 9.5552e-04
Validation prc-auc = 0.281461
Epoch 35
Validation prc-auc = 0.295616
Epoch 36
Validation prc-auc = 0.275177
Epoch 37
Validation prc-auc = 0.252609
Epoch 38
Validation prc-auc = 0.253084
Epoch 39
Loss = 5.1502e-01, PNorm = 39.9569, GNorm = 6.6569, lr_0 = 9.4735e-04
Validation prc-auc = 0.239685
Epoch 40
Validation prc-auc = 0.225399
Epoch 41
Validation prc-auc = 0.202622
Epoch 42
Validation prc-auc = 0.193299
Epoch 43
Validation prc-auc = 0.191097
Epoch 44
Loss = 5.7476e-01, PNorm = 39.9705, GNorm = 10.7774, lr_0 = 9.3925e-04
Validation prc-auc = 0.200722
Epoch 45
Validation prc-auc = 0.216423
Epoch 46
Validation prc-auc = 0.239763
Epoch 47
Validation prc-auc = 0.225787
Epoch 48
Validation prc-auc = 0.228901
Epoch 49
Loss = 6.6672e-01, PNorm = 39.9877, GNorm = 7.3072, lr_0 = 9.3122e-04
Validation prc-auc = 0.215822
Epoch 50
Validation prc-auc = 0.210476
Epoch 51
Validation prc-auc = 0.210837
Epoch 52
Validation prc-auc = 0.208248
Epoch 53
Validation prc-auc = 0.204390
Epoch 54
Loss = 4.9628e-01, PNorm = 40.0038, GNorm = 6.3791, lr_0 = 9.2326e-04
Validation prc-auc = 0.207315
Epoch 55
Validation prc-auc = 0.218287
Epoch 56
Validation prc-auc = 0.214712
Epoch 57
Validation prc-auc = 0.210904
Epoch 58
Validation prc-auc = 0.207945
Epoch 59
Loss = 4.4233e-01, PNorm = 40.0220, GNorm = 5.0082, lr_0 = 9.1537e-04
Validation prc-auc = 0.203787
Epoch 60
Validation prc-auc = 0.208325
Epoch 61
Validation prc-auc = 0.221654
Epoch 62
Validation prc-auc = 0.240116
Epoch 63
Validation prc-auc = 0.258429
Epoch 64
Loss = 4.6448e-01, PNorm = 40.0362, GNorm = 4.7570, lr_0 = 9.0754e-04
Validation prc-auc = 0.256940
Epoch 65
Validation prc-auc = 0.254845
Epoch 66
Validation prc-auc = 0.248931
Epoch 67
Validation prc-auc = 0.243343
Epoch 68
Validation prc-auc = 0.241959
Epoch 69
Loss = 3.9229e-01, PNorm = 40.0505, GNorm = 6.1314, lr_0 = 8.9978e-04
Validation prc-auc = 0.245314
Epoch 70
Validation prc-auc = 0.251007
Epoch 71
Validation prc-auc = 0.249178
Epoch 72
Validation prc-auc = 0.250448
Epoch 73
Validation prc-auc = 0.262334
Epoch 74
Loss = 3.4777e-01, PNorm = 40.0660, GNorm = 3.1682, lr_0 = 8.9209e-04
Validation prc-auc = 0.265406
Epoch 75
Validation prc-auc = 0.267612
Epoch 76
Validation prc-auc = 0.256392
Epoch 77
Validation prc-auc = 0.254698
Epoch 78
Validation prc-auc = 0.247215
Epoch 79
Loss = 3.5958e-01, PNorm = 40.0799, GNorm = 4.0340, lr_0 = 8.8447e-04
Validation prc-auc = 0.238140
Epoch 80
Validation prc-auc = 0.243693
Epoch 81
Validation prc-auc = 0.262151
Epoch 82
Validation prc-auc = 0.258641
Epoch 83
Validation prc-auc = 0.253828
Epoch 84
Loss = 4.1940e-01, PNorm = 40.0932, GNorm = 6.0952, lr_0 = 8.7691e-04
Validation prc-auc = 0.247010
Epoch 85
Validation prc-auc = 0.240274
Epoch 86
Validation prc-auc = 0.234808
Epoch 87
Validation prc-auc = 0.239969
Epoch 88
Validation prc-auc = 0.245783
Epoch 89
Loss = 3.8826e-01, PNorm = 40.1069, GNorm = 4.8693, lr_0 = 8.6941e-04
Validation prc-auc = 0.241284
Epoch 90
Validation prc-auc = 0.227242
Epoch 91
Validation prc-auc = 0.221232
Epoch 92
Validation prc-auc = 0.220905
Epoch 93
Validation prc-auc = 0.223129
Epoch 94
Loss = 3.6106e-01, PNorm = 40.1194, GNorm = 4.7869, lr_0 = 8.6198e-04
Validation prc-auc = 0.225770
Epoch 95
Validation prc-auc = 0.230759
Epoch 96
Validation prc-auc = 0.226710
Epoch 97
Validation prc-auc = 0.232071
Epoch 98
Validation prc-auc = 0.231856
Epoch 99
Loss = 3.3376e-01, PNorm = 40.1328, GNorm = 4.4014, lr_0 = 8.5461e-04
Validation prc-auc = 0.215015
Epoch 100
Validation prc-auc = 0.203868
Epoch 101
Validation prc-auc = 0.215590
Epoch 102
Validation prc-auc = 0.230976
Epoch 103
Validation prc-auc = 0.233590
Epoch 104
Loss = 3.8355e-01, PNorm = 40.1492, GNorm = 5.0534, lr_0 = 8.4730e-04
Validation prc-auc = 0.228296
Epoch 105
Validation prc-auc = 0.230986
Epoch 106
Validation prc-auc = 0.232610
Epoch 107
Validation prc-auc = 0.230891
Epoch 108
Validation prc-auc = 0.226789
Epoch 109
Loss = 3.1639e-01, PNorm = 40.1605, GNorm = 4.2212, lr_0 = 8.4006e-04
Validation prc-auc = 0.228827
Epoch 110
Validation prc-auc = 0.228521
Epoch 111
Validation prc-auc = 0.234707
Epoch 112
Validation prc-auc = 0.248472
Epoch 113
Validation prc-auc = 0.249391
Epoch 114
Loss = 3.1615e-01, PNorm = 40.1712, GNorm = 3.6575, lr_0 = 8.3288e-04
Validation prc-auc = 0.256358
Epoch 115
Validation prc-auc = 0.255136
Epoch 116
Validation prc-auc = 0.252887
Epoch 117
Validation prc-auc = 0.246686
Epoch 118
Validation prc-auc = 0.256664
Epoch 119
Loss = 4.0011e-01, PNorm = 40.1822, GNorm = 5.3236, lr_0 = 8.2576e-04
Validation prc-auc = 0.267266
Epoch 120
Validation prc-auc = 0.274071
Epoch 121
Validation prc-auc = 0.265636
Epoch 122
Validation prc-auc = 0.253490
Epoch 123
Validation prc-auc = 0.245213
Epoch 124
Loss = 3.5998e-01, PNorm = 40.1967, GNorm = 4.2591, lr_0 = 8.1870e-04
Validation prc-auc = 0.245824
Epoch 125
Validation prc-auc = 0.262588
Epoch 126
Validation prc-auc = 0.242283
Epoch 127
Validation prc-auc = 0.257641
Epoch 128
Validation prc-auc = 0.262702
Epoch 129
Loss = 2.9561e-01, PNorm = 40.2097, GNorm = 2.6479, lr_0 = 8.1170e-04
Validation prc-auc = 0.259562
Epoch 130
Validation prc-auc = 0.260295
Epoch 131
Validation prc-auc = 0.266220
Epoch 132
Validation prc-auc = 0.258337
Epoch 133
Validation prc-auc = 0.261370
Epoch 134
Loss = 4.1216e-01, PNorm = 40.2242, GNorm = 3.7255, lr_0 = 8.0476e-04
Validation prc-auc = 0.252691
Epoch 135
Validation prc-auc = 0.260449
Epoch 136
Validation prc-auc = 0.262182
Epoch 137
Validation prc-auc = 0.261676
Epoch 138
Validation prc-auc = 0.264444
Epoch 139
Loss = 1.9306e-01, PNorm = 40.2423, GNorm = 2.8231, lr_0 = 7.9788e-04
Validation prc-auc = 0.260421
Epoch 140
Validation prc-auc = 0.265433
Epoch 141
Validation prc-auc = 0.261758
Epoch 142
Validation prc-auc = 0.249441
Epoch 143
Validation prc-auc = 0.249511
Epoch 144
Loss = 2.6893e-01, PNorm = 40.2612, GNorm = 5.0042, lr_0 = 7.9106e-04
Validation prc-auc = 0.247847
Epoch 145
Validation prc-auc = 0.253432
Epoch 146
Validation prc-auc = 0.257655
Epoch 147
Validation prc-auc = 0.265306
Epoch 148
Validation prc-auc = 0.262914
Epoch 149
Loss = 2.2622e-01, PNorm = 40.2829, GNorm = 3.0932, lr_0 = 7.8430e-04
Validation prc-auc = 0.251066
Epoch 150
Validation prc-auc = 0.245578
Epoch 151
Validation prc-auc = 0.238725
Epoch 152
Validation prc-auc = 0.235676
Epoch 153
Validation prc-auc = 0.236221
Epoch 154
Loss = 3.7023e-01, PNorm = 40.3027, GNorm = 3.3897, lr_0 = 7.7759e-04
Validation prc-auc = 0.236727
Epoch 155
Validation prc-auc = 0.239785
Epoch 156
Validation prc-auc = 0.242064
Epoch 157
Validation prc-auc = 0.240557
Epoch 158
Validation prc-auc = 0.220996
Epoch 159
Loss = 2.7358e-01, PNorm = 40.3370, GNorm = 3.7566, lr_0 = 7.7095e-04
Validation prc-auc = 0.223544
Epoch 160
Validation prc-auc = 0.226216
Epoch 161
Validation prc-auc = 0.235029
Epoch 162
Validation prc-auc = 0.226915
Epoch 163
Validation prc-auc = 0.241088
Epoch 164
Loss = 3.5064e-01, PNorm = 40.3706, GNorm = 4.6149, lr_0 = 7.6436e-04
Validation prc-auc = 0.239768
Epoch 165
Validation prc-auc = 0.233557
Epoch 166
Validation prc-auc = 0.237605
Epoch 167
Validation prc-auc = 0.241063
Epoch 168
Validation prc-auc = 0.256263
Epoch 169
Loss = 2.2826e-01, PNorm = 40.4003, GNorm = 3.2640, lr_0 = 7.5782e-04
Validation prc-auc = 0.258980
Epoch 170
Validation prc-auc = 0.268047
Epoch 171
Validation prc-auc = 0.267298
Epoch 172
Validation prc-auc = 0.260840
Epoch 173
Validation prc-auc = 0.251595
Epoch 174
Loss = 3.0175e-01, PNorm = 40.4287, GNorm = 6.0330, lr_0 = 7.5134e-04
Validation prc-auc = 0.240568
Epoch 175
Validation prc-auc = 0.246247
Epoch 176
Validation prc-auc = 0.220150
Epoch 177
Validation prc-auc = 0.206080
Epoch 178
Validation prc-auc = 0.209687
Epoch 179
Loss = 2.1123e-01, PNorm = 40.4673, GNorm = 3.2756, lr_0 = 7.4492e-04
Validation prc-auc = 0.208386
Epoch 180
Validation prc-auc = 0.223072
Epoch 181
Validation prc-auc = 0.243556
Epoch 182
Validation prc-auc = 0.253221
Epoch 183
Validation prc-auc = 0.266884
Epoch 184
Loss = 2.9498e-01, PNorm = 40.4968, GNorm = 3.9408, lr_0 = 7.3855e-04
Validation prc-auc = 0.256841
Epoch 185
Validation prc-auc = 0.251466
Epoch 186
Validation prc-auc = 0.242216
Epoch 187
Validation prc-auc = 0.235885
Epoch 188
Validation prc-auc = 0.219914
Epoch 189
Loss = 2.8052e-01, PNorm = 40.5373, GNorm = 4.4238, lr_0 = 7.3224e-04
Validation prc-auc = 0.214350
Epoch 190
Validation prc-auc = 0.209915
Epoch 191
Validation prc-auc = 0.205823
Epoch 192
Validation prc-auc = 0.212460
Epoch 193
Validation prc-auc = 0.216768
Epoch 194
Loss = 2.2379e-01, PNorm = 40.5789, GNorm = 3.9408, lr_0 = 7.2598e-04
Validation prc-auc = 0.217158
Epoch 195
Validation prc-auc = 0.213409
Epoch 196
Validation prc-auc = 0.209687
Epoch 197
Validation prc-auc = 0.208479
Epoch 198
Validation prc-auc = 0.207540
Epoch 199
Loss = 4.3284e-01, PNorm = 40.6151, GNorm = 4.9322, lr_0 = 7.1977e-04
Validation prc-auc = 0.208119
Epoch 200
Validation prc-auc = 0.210830
Epoch 201
Validation prc-auc = 0.222253
Epoch 202
Validation prc-auc = 0.219426
Epoch 203
Validation prc-auc = 0.213052
Epoch 204
Loss = 1.5191e-01, PNorm = 40.6564, GNorm = 2.5005, lr_0 = 7.1362e-04
Validation prc-auc = 0.211494
Epoch 205
Validation prc-auc = 0.209293
Epoch 206
Validation prc-auc = 0.215113
Epoch 207
Validation prc-auc = 0.216760
Epoch 208
Validation prc-auc = 0.220635
Epoch 209
Loss = 1.3172e-01, PNorm = 40.6981, GNorm = 1.9078, lr_0 = 7.0752e-04
Validation prc-auc = 0.217256
Epoch 210
Validation prc-auc = 0.214002
Epoch 211
Validation prc-auc = 0.218095
Epoch 212
Validation prc-auc = 0.220316
Epoch 213
Validation prc-auc = 0.233155
Epoch 214
Loss = 2.1291e-01, PNorm = 40.7473, GNorm = 3.3488, lr_0 = 7.0147e-04
Validation prc-auc = 0.232037
Epoch 215
Validation prc-auc = 0.239947
Epoch 216
Validation prc-auc = 0.241455
Epoch 217
Validation prc-auc = 0.234298
Epoch 218
Validation prc-auc = 0.233468
Epoch 219
Loss = 2.3752e-01, PNorm = 40.7902, GNorm = 3.8646, lr_0 = 6.9548e-04
Validation prc-auc = 0.240065
Epoch 220
Validation prc-auc = 0.241024
Epoch 221
Validation prc-auc = 0.240157
Epoch 222
Validation prc-auc = 0.231294
Epoch 223
Validation prc-auc = 0.219955
Epoch 224
Loss = 2.0152e-01, PNorm = 40.8358, GNorm = 2.9191, lr_0 = 6.8953e-04
Validation prc-auc = 0.215189
Epoch 225
Validation prc-auc = 0.225317
Epoch 226
Validation prc-auc = 0.226044
Epoch 227
Validation prc-auc = 0.215552
Epoch 228
Validation prc-auc = 0.225573
Epoch 229
Loss = 1.4001e-01, PNorm = 40.8736, GNorm = 2.5976, lr_0 = 6.8364e-04
Validation prc-auc = 0.223604
Epoch 230
Validation prc-auc = 0.223469
Epoch 231
Validation prc-auc = 0.223137
Epoch 232
Validation prc-auc = 0.217882
Epoch 233
Validation prc-auc = 0.219564
Epoch 234
Loss = 1.6958e-01, PNorm = 40.9112, GNorm = 3.1229, lr_0 = 6.7779e-04
Validation prc-auc = 0.221391
Epoch 235
Validation prc-auc = 0.220220
Epoch 236
Validation prc-auc = 0.218470
Epoch 237
Validation prc-auc = 0.221028
Epoch 238
Validation prc-auc = 0.220307
Epoch 239
Loss = 1.7210e-01, PNorm = 40.9517, GNorm = 4.7285, lr_0 = 6.7200e-04
Validation prc-auc = 0.218369
Epoch 240
Validation prc-auc = 0.218062
Epoch 241
Validation prc-auc = 0.210807
Epoch 242
Validation prc-auc = 0.201534
Epoch 243
Validation prc-auc = 0.198628
Epoch 244
Loss = 2.2297e-01, PNorm = 40.9853, GNorm = 2.7402, lr_0 = 6.6625e-04
Validation prc-auc = 0.203568
Epoch 245
Validation prc-auc = 0.216018
Epoch 246
Validation prc-auc = 0.205435
Epoch 247
Validation prc-auc = 0.198128
Epoch 248
Validation prc-auc = 0.198464
Epoch 249
Loss = 2.0820e-01, PNorm = 41.0271, GNorm = 2.0363, lr_0 = 6.6056e-04
Validation prc-auc = 0.202079
Epoch 250
Validation prc-auc = 0.208729
Epoch 251
Validation prc-auc = 0.214174
Epoch 252
Validation prc-auc = 0.216665
Epoch 253
Validation prc-auc = 0.231417
Epoch 254
Loss = 1.5236e-01, PNorm = 41.0620, GNorm = 2.1109, lr_0 = 6.5491e-04
Validation prc-auc = 0.233734
Epoch 255
Validation prc-auc = 0.234446
Epoch 256
Validation prc-auc = 0.233931
Epoch 257
Validation prc-auc = 0.239577
Epoch 258
Validation prc-auc = 0.239431
Epoch 259
Loss = 1.8427e-01, PNorm = 41.1056, GNorm = 3.2909, lr_0 = 6.4931e-04
Validation prc-auc = 0.244035
Epoch 260
Validation prc-auc = 0.236035
Epoch 261
Validation prc-auc = 0.233857
Epoch 262
Validation prc-auc = 0.233030
Epoch 263
Validation prc-auc = 0.248058
Epoch 264
Loss = 1.5553e-01, PNorm = 41.1433, GNorm = 1.9931, lr_0 = 6.4376e-04
Validation prc-auc = 0.241507
Epoch 265
Validation prc-auc = 0.234154
Epoch 266
Validation prc-auc = 0.273237
Epoch 267
Validation prc-auc = 0.270892
Epoch 268
Validation prc-auc = 0.280575
Epoch 269
Loss = 1.3152e-01, PNorm = 41.1843, GNorm = 2.9659, lr_0 = 6.3826e-04
Validation prc-auc = 0.302334
Epoch 270
Validation prc-auc = 0.302247
Epoch 271
Validation prc-auc = 0.306176
Epoch 272
Validation prc-auc = 0.300472
Epoch 273
Validation prc-auc = 0.249624
Epoch 274
Loss = 9.3124e-02, PNorm = 41.2210, GNorm = 1.7349, lr_0 = 6.3280e-04
Validation prc-auc = 0.244084
Epoch 275
Validation prc-auc = 0.252694
Epoch 276
Validation prc-auc = 0.247882
Epoch 277
Validation prc-auc = 0.254427
Epoch 278
Validation prc-auc = 0.255251
Epoch 279
Loss = 1.2285e-01, PNorm = 41.2565, GNorm = 1.8415, lr_0 = 6.2739e-04
Validation prc-auc = 0.252835
Epoch 280
Validation prc-auc = 0.253609
Epoch 281
Validation prc-auc = 0.253318
Epoch 282
Validation prc-auc = 0.275381
Epoch 283
Validation prc-auc = 0.251545
Epoch 284
Loss = 9.1721e-02, PNorm = 41.2942, GNorm = 2.1014, lr_0 = 6.2203e-04
Validation prc-auc = 0.247879
Epoch 285
Validation prc-auc = 0.241638
Epoch 286
Validation prc-auc = 0.233612
Epoch 287
Validation prc-auc = 0.280776
Epoch 288
Validation prc-auc = 0.284904
Epoch 289
Loss = 1.1738e-01, PNorm = 41.3271, GNorm = 1.9748, lr_0 = 6.1671e-04
Validation prc-auc = 0.307923
Epoch 290
Validation prc-auc = 0.282917
Epoch 291
Validation prc-auc = 0.270060
Epoch 292
Validation prc-auc = 0.263487
Epoch 293
Validation prc-auc = 0.262587
Epoch 294
Loss = 1.4808e-01, PNorm = 41.3551, GNorm = 2.6781, lr_0 = 6.1144e-04
Validation prc-auc = 0.264163
Epoch 295
Validation prc-auc = 0.259516
Epoch 296
Validation prc-auc = 0.259381
Epoch 297
Validation prc-auc = 0.250389
Epoch 298
Validation prc-auc = 0.245921
Epoch 299
Loss = 1.2966e-01, PNorm = 41.3905, GNorm = 2.1510, lr_0 = 6.0621e-04
Validation prc-auc = 0.255148
Model 0 best validation prc-auc = 0.359807 on epoch 13
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.464128
Ensemble test prc-auc = 0.464128
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.30000000000000004, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=700, out_features=400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=400, out_features=1, bias=True)
  )
)
Number of parameters = 713,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.093959
Epoch 1
Validation prc-auc = 0.096550
Epoch 2
Validation prc-auc = 0.127496
Epoch 3
Validation prc-auc = 0.199214
Epoch 4
Loss = 1.6999e+00, PNorm = 39.7804, GNorm = 23.4055, lr_0 = 6.5000e-04
Validation prc-auc = 0.257536
Epoch 5
Validation prc-auc = 0.313493
Epoch 6
Validation prc-auc = 0.350145
Epoch 7
Validation prc-auc = 0.361661
Epoch 8
Validation prc-auc = 0.365126
Epoch 9
Loss = 8.7479e-01, PNorm = 39.8100, GNorm = 9.9519, lr_0 = 9.9743e-04
Validation prc-auc = 0.306892
Epoch 10
Validation prc-auc = 0.246000
Epoch 11
Validation prc-auc = 0.206655
Epoch 12
Validation prc-auc = 0.184821
Epoch 13
Validation prc-auc = 0.175136
Epoch 14
Loss = 1.3323e+00, PNorm = 39.8459, GNorm = 14.7678, lr_0 = 9.8890e-04
Validation prc-auc = 0.157968
Epoch 15
Validation prc-auc = 0.183882
Epoch 16
Validation prc-auc = 0.291722
Epoch 17
Validation prc-auc = 0.330638
Epoch 18
Validation prc-auc = 0.308384
Epoch 19
Loss = 9.4463e-01, PNorm = 39.8766, GNorm = 10.9440, lr_0 = 9.8045e-04
Validation prc-auc = 0.274245
Epoch 20
Validation prc-auc = 0.275336
Epoch 21
Validation prc-auc = 0.285955
Epoch 22
Validation prc-auc = 0.336563
Epoch 23
Validation prc-auc = 0.368811
Epoch 24
Loss = 9.0340e-01, PNorm = 39.9032, GNorm = 10.7356, lr_0 = 9.7207e-04
Validation prc-auc = 0.296840
Epoch 25
Validation prc-auc = 0.273722
Epoch 26
Validation prc-auc = 0.312483
Epoch 27
Validation prc-auc = 0.298758
Epoch 28
Validation prc-auc = 0.296133
Epoch 29
Loss = 5.9524e-01, PNorm = 39.9279, GNorm = 7.2194, lr_0 = 9.6376e-04
Validation prc-auc = 0.302597
Epoch 30
Validation prc-auc = 0.296413
Epoch 31
Validation prc-auc = 0.298030
Epoch 32
Validation prc-auc = 0.308596
Epoch 33
Validation prc-auc = 0.318582
Epoch 34
Loss = 5.9241e-01, PNorm = 39.9457, GNorm = 6.4780, lr_0 = 9.5552e-04
Validation prc-auc = 0.342226
Epoch 35
Validation prc-auc = 0.356985
Epoch 36
Validation prc-auc = 0.344680
Epoch 37
Validation prc-auc = 0.346200
Epoch 38
Validation prc-auc = 0.339867
Epoch 39
Loss = 7.8743e-01, PNorm = 39.9637, GNorm = 8.9146, lr_0 = 9.4735e-04
Validation prc-auc = 0.343613
Epoch 40
Validation prc-auc = 0.324003
Epoch 41
Validation prc-auc = 0.321703
Epoch 42
Validation prc-auc = 0.321516
Epoch 43
Validation prc-auc = 0.314185
Epoch 44
Loss = 8.0750e-01, PNorm = 39.9823, GNorm = 8.7402, lr_0 = 9.3925e-04
Validation prc-auc = 0.306445
Epoch 45
Validation prc-auc = 0.286750
Epoch 46
Validation prc-auc = 0.270182
Epoch 47
Validation prc-auc = 0.276101
Epoch 48
Validation prc-auc = 0.291241
Epoch 49
Loss = 5.2776e-01, PNorm = 40.0046, GNorm = 5.0135, lr_0 = 9.3122e-04
Validation prc-auc = 0.292768
Epoch 50
Validation prc-auc = 0.301741
Epoch 51
Validation prc-auc = 0.305930
Epoch 52
Validation prc-auc = 0.332886
Epoch 53
Validation prc-auc = 0.324297
Epoch 54
Loss = 4.4637e-01, PNorm = 40.0235, GNorm = 5.9187, lr_0 = 9.2326e-04
Validation prc-auc = 0.321107
Epoch 55
Validation prc-auc = 0.326637
Epoch 56
Validation prc-auc = 0.324005
Epoch 57
Validation prc-auc = 0.328774
Epoch 58
Validation prc-auc = 0.307164
Epoch 59
Loss = 4.4326e-01, PNorm = 40.0408, GNorm = 6.9844, lr_0 = 9.1537e-04
Validation prc-auc = 0.287427
Epoch 60
Validation prc-auc = 0.273715
Epoch 61
Validation prc-auc = 0.260485
Epoch 62
Validation prc-auc = 0.249187
Epoch 63
Validation prc-auc = 0.242744
Epoch 64
Loss = 4.3901e-01, PNorm = 40.0587, GNorm = 7.3404, lr_0 = 9.0754e-04
Validation prc-auc = 0.245920
Epoch 65
Validation prc-auc = 0.261012
Epoch 66
Validation prc-auc = 0.281829
Epoch 67
Validation prc-auc = 0.284102
Epoch 68
Validation prc-auc = 0.296028
Epoch 69
Loss = 3.0688e-01, PNorm = 40.0773, GNorm = 5.9223, lr_0 = 8.9978e-04
Validation prc-auc = 0.310127
Epoch 70
Validation prc-auc = 0.315636
Epoch 71
Validation prc-auc = 0.309817
Epoch 72
Validation prc-auc = 0.320504
Epoch 73
Validation prc-auc = 0.289619
Epoch 74
Loss = 4.7171e-01, PNorm = 40.0941, GNorm = 7.9350, lr_0 = 8.9209e-04
Validation prc-auc = 0.325846
Epoch 75
Validation prc-auc = 0.325354
Epoch 76
Validation prc-auc = 0.305974
Epoch 77
Validation prc-auc = 0.268821
Epoch 78
Validation prc-auc = 0.233406
Epoch 79
Loss = 3.7735e-01, PNorm = 40.1109, GNorm = 3.9963, lr_0 = 8.8447e-04
Validation prc-auc = 0.203842
Epoch 80
Validation prc-auc = 0.226491
Epoch 81
Validation prc-auc = 0.244243
Epoch 82
Validation prc-auc = 0.250822
Epoch 83
Validation prc-auc = 0.245214
Epoch 84
Loss = 4.1891e-01, PNorm = 40.1273, GNorm = 5.2642, lr_0 = 8.7691e-04
Validation prc-auc = 0.232323
Epoch 85
Validation prc-auc = 0.235176
Epoch 86
Validation prc-auc = 0.229379
Epoch 87
Validation prc-auc = 0.218688
Epoch 88
Validation prc-auc = 0.222070
Epoch 89
Loss = 4.1248e-01, PNorm = 40.1454, GNorm = 5.0015, lr_0 = 8.6941e-04
Validation prc-auc = 0.219303
Epoch 90
Validation prc-auc = 0.213487
Epoch 91
Validation prc-auc = 0.202219
Epoch 92
Validation prc-auc = 0.210904
Epoch 93
Validation prc-auc = 0.228327
Epoch 94
Loss = 3.5327e-01, PNorm = 40.1668, GNorm = 7.1923, lr_0 = 8.6198e-04
Validation prc-auc = 0.206204
Epoch 95
Validation prc-auc = 0.204840
Epoch 96
Validation prc-auc = 0.209073
Epoch 97
Validation prc-auc = 0.214783
Epoch 98
Validation prc-auc = 0.217199
Epoch 99
Loss = 2.8644e-01, PNorm = 40.1887, GNorm = 4.5482, lr_0 = 8.5461e-04
Validation prc-auc = 0.216409
Epoch 100
Validation prc-auc = 0.218847
Epoch 101
Validation prc-auc = 0.223947
Epoch 102
Validation prc-auc = 0.211758
Epoch 103
Validation prc-auc = 0.206624
Epoch 104
Loss = 3.1035e-01, PNorm = 40.2125, GNorm = 3.2659, lr_0 = 8.4730e-04
Validation prc-auc = 0.202529
Epoch 105
Validation prc-auc = 0.214544
Epoch 106
Validation prc-auc = 0.220366
Epoch 107
Validation prc-auc = 0.229392
Epoch 108
Validation prc-auc = 0.223549
Epoch 109
Loss = 2.8157e-01, PNorm = 40.2382, GNorm = 3.8340, lr_0 = 8.4006e-04
Validation prc-auc = 0.235624
Epoch 110
Validation prc-auc = 0.250773
Epoch 111
Validation prc-auc = 0.248139
Epoch 112
Validation prc-auc = 0.247973
Epoch 113
Validation prc-auc = 0.238066
Epoch 114
Loss = 3.2204e-01, PNorm = 40.2692, GNorm = 3.1345, lr_0 = 8.3288e-04
Validation prc-auc = 0.219854
Epoch 115
Validation prc-auc = 0.198527
Epoch 116
Validation prc-auc = 0.176620
Epoch 117
Validation prc-auc = 0.176369
Epoch 118
Validation prc-auc = 0.178135
Epoch 119
Loss = 2.5450e-01, PNorm = 40.2990, GNorm = 5.4066, lr_0 = 8.2576e-04
Validation prc-auc = 0.193124
Epoch 120
Validation prc-auc = 0.215693
Epoch 121
Validation prc-auc = 0.217380
Epoch 122
Validation prc-auc = 0.217430
Epoch 123
Validation prc-auc = 0.213765
Epoch 124
Loss = 2.5110e-01, PNorm = 40.3293, GNorm = 3.9201, lr_0 = 8.1870e-04
Validation prc-auc = 0.211263
Epoch 125
Validation prc-auc = 0.212112
Epoch 126
Validation prc-auc = 0.228323
Epoch 127
Validation prc-auc = 0.231477
Epoch 128
Validation prc-auc = 0.234236
Epoch 129
Loss = 2.8066e-01, PNorm = 40.3629, GNorm = 5.1248, lr_0 = 8.1170e-04
Validation prc-auc = 0.235494
Epoch 130
Validation prc-auc = 0.243793
Epoch 131
Validation prc-auc = 0.242403
Epoch 132
Validation prc-auc = 0.250874
Epoch 133
Validation prc-auc = 0.246672
Epoch 134
Loss = 2.1540e-01, PNorm = 40.4002, GNorm = 3.5454, lr_0 = 8.0476e-04
Validation prc-auc = 0.241255
Epoch 135
Validation prc-auc = 0.233086
Epoch 136
Validation prc-auc = 0.237800
Epoch 137
Validation prc-auc = 0.246127
Epoch 138
Validation prc-auc = 0.238757
Epoch 139
Loss = 2.3676e-01, PNorm = 40.4451, GNorm = 4.7071, lr_0 = 7.9788e-04
Validation prc-auc = 0.229524
Epoch 140
Validation prc-auc = 0.227337
Epoch 141
Validation prc-auc = 0.224430
Epoch 142
Validation prc-auc = 0.220354
Epoch 143
Validation prc-auc = 0.231026
Epoch 144
Loss = 3.2531e-01, PNorm = 40.4940, GNorm = 3.9813, lr_0 = 7.9106e-04
Validation prc-auc = 0.221087
Epoch 145
Validation prc-auc = 0.219493
Epoch 146
Validation prc-auc = 0.217969
Epoch 147
Validation prc-auc = 0.215726
Epoch 148
Validation prc-auc = 0.216520
Epoch 149
Loss = 2.0484e-01, PNorm = 40.5294, GNorm = 3.2910, lr_0 = 7.8430e-04
Validation prc-auc = 0.208883
Epoch 150
Validation prc-auc = 0.239636
Epoch 151
Validation prc-auc = 0.212923
Epoch 152
Validation prc-auc = 0.207867
Epoch 153
Validation prc-auc = 0.197100
Epoch 154
Loss = 2.7210e-01, PNorm = 40.5651, GNorm = 3.9457, lr_0 = 7.7759e-04
Validation prc-auc = 0.195288
Epoch 155
Validation prc-auc = 0.199823
Epoch 156
Validation prc-auc = 0.196038
Epoch 157
Validation prc-auc = 0.197255
Epoch 158
Validation prc-auc = 0.192619
Epoch 159
Loss = 2.1285e-01, PNorm = 40.6041, GNorm = 4.2073, lr_0 = 7.7095e-04
Validation prc-auc = 0.191602
Epoch 160
Validation prc-auc = 0.204633
Epoch 161
Validation prc-auc = 0.212009
Epoch 162
Validation prc-auc = 0.207659
Epoch 163
Validation prc-auc = 0.209547
Epoch 164
Loss = 1.8056e-01, PNorm = 40.6484, GNorm = 3.7621, lr_0 = 7.6436e-04
Validation prc-auc = 0.211229
Epoch 165
Validation prc-auc = 0.215446
Epoch 166
Validation prc-auc = 0.222824
Epoch 167
Validation prc-auc = 0.226202
Epoch 168
Validation prc-auc = 0.238854
Epoch 169
Loss = 1.7832e-01, PNorm = 40.6873, GNorm = 3.7410, lr_0 = 7.5782e-04
Validation prc-auc = 0.252805
Epoch 170
Validation prc-auc = 0.251814
Epoch 171
Validation prc-auc = 0.255735
Epoch 172
Validation prc-auc = 0.246335
Epoch 173
Validation prc-auc = 0.231651
Epoch 174
Loss = 2.0753e-01, PNorm = 40.7222, GNorm = 2.0151, lr_0 = 7.5134e-04
Validation prc-auc = 0.224780
Epoch 175
Validation prc-auc = 0.225907
Epoch 176
Validation prc-auc = 0.229684
Epoch 177
Validation prc-auc = 0.243579
Epoch 178
Validation prc-auc = 0.241387
Epoch 179
Loss = 2.6548e-01, PNorm = 40.7565, GNorm = 5.2396, lr_0 = 7.4492e-04
Validation prc-auc = 0.239801
Epoch 180
Validation prc-auc = 0.235628
Epoch 181
Validation prc-auc = 0.229352
Epoch 182
Validation prc-auc = 0.219419
Epoch 183
Validation prc-auc = 0.212158
Epoch 184
Loss = 3.2807e-01, PNorm = 40.7985, GNorm = 5.7469, lr_0 = 7.3855e-04
Validation prc-auc = 0.201629
Epoch 185
Validation prc-auc = 0.188672
Epoch 186
Validation prc-auc = 0.185501
Epoch 187
Validation prc-auc = 0.201954
Epoch 188
Validation prc-auc = 0.208518
Epoch 189
Loss = 2.4076e-01, PNorm = 40.8481, GNorm = 2.9795, lr_0 = 7.3224e-04
Validation prc-auc = 0.242789
Epoch 190
Validation prc-auc = 0.246792
Epoch 191
Validation prc-auc = 0.241697
Epoch 192
Validation prc-auc = 0.249668
Epoch 193
Validation prc-auc = 0.287807
Epoch 194
Loss = 1.9257e-01, PNorm = 40.8887, GNorm = 1.5982, lr_0 = 7.2598e-04
Validation prc-auc = 0.287347
Epoch 195
Validation prc-auc = 0.286923
Epoch 196
Validation prc-auc = 0.278397
Epoch 197
Validation prc-auc = 0.272046
Epoch 198
Validation prc-auc = 0.262143
Epoch 199
Loss = 1.5481e-01, PNorm = 40.9351, GNorm = 3.1925, lr_0 = 7.1977e-04
Validation prc-auc = 0.264118
Epoch 200
Validation prc-auc = 0.244981
Epoch 201
Validation prc-auc = 0.253382
Epoch 202
Validation prc-auc = 0.258306
Epoch 203
Validation prc-auc = 0.255177
Epoch 204
Loss = 2.2827e-01, PNorm = 40.9806, GNorm = 4.4384, lr_0 = 7.1362e-04
Validation prc-auc = 0.247478
Epoch 205
Validation prc-auc = 0.245848
Epoch 206
Validation prc-auc = 0.259220
Epoch 207
Validation prc-auc = 0.253251
Epoch 208
Validation prc-auc = 0.253183
Epoch 209
Loss = 1.9142e-01, PNorm = 41.0172, GNorm = 2.5613, lr_0 = 7.0752e-04
Validation prc-auc = 0.258325
Epoch 210
Validation prc-auc = 0.256427
Epoch 211
Validation prc-auc = 0.251533
Epoch 212
Validation prc-auc = 0.239412
Epoch 213
Validation prc-auc = 0.249672
Epoch 214
Loss = 1.1855e-01, PNorm = 41.0627, GNorm = 1.2095, lr_0 = 7.0147e-04
Validation prc-auc = 0.248536
Epoch 215
Validation prc-auc = 0.247888
Epoch 216
Validation prc-auc = 0.219686
Epoch 217
Validation prc-auc = 0.211664
Epoch 218
Validation prc-auc = 0.225127
Epoch 219
Loss = 1.6773e-01, PNorm = 41.1149, GNorm = 2.6885, lr_0 = 6.9548e-04
Validation prc-auc = 0.240777
Epoch 220
Validation prc-auc = 0.224413
Epoch 221
Validation prc-auc = 0.222595
Epoch 222
Validation prc-auc = 0.223258
Epoch 223
Validation prc-auc = 0.224767
Epoch 224
Loss = 1.2237e-01, PNorm = 41.1636, GNorm = 2.4462, lr_0 = 6.8953e-04
Validation prc-auc = 0.237113
Epoch 225
Validation prc-auc = 0.222281
Epoch 226
Validation prc-auc = 0.209834
Epoch 227
Validation prc-auc = 0.225296
Epoch 228
Validation prc-auc = 0.232267
Epoch 229
Loss = 1.1272e-01, PNorm = 41.2096, GNorm = 2.0503, lr_0 = 6.8364e-04
Validation prc-auc = 0.240772
Epoch 230
Validation prc-auc = 0.250731
Epoch 231
Validation prc-auc = 0.250181
Epoch 232
Validation prc-auc = 0.228582
Epoch 233
Validation prc-auc = 0.225561
Epoch 234
Loss = 2.6838e-01, PNorm = 41.2504, GNorm = 7.1371, lr_0 = 6.7779e-04
Validation prc-auc = 0.241605
Epoch 235
Validation prc-auc = 0.248600
Epoch 236
Validation prc-auc = 0.241761
Epoch 237
Validation prc-auc = 0.240452
Epoch 238
Validation prc-auc = 0.237389
Epoch 239
Loss = 2.2955e-01, PNorm = 41.2877, GNorm = 5.1857, lr_0 = 6.7200e-04
Validation prc-auc = 0.232091
Epoch 240
Validation prc-auc = 0.229714
Epoch 241
Validation prc-auc = 0.232608
Epoch 242
Validation prc-auc = 0.233884
Epoch 243
Validation prc-auc = 0.222005
Epoch 244
Loss = 1.0776e-01, PNorm = 41.3254, GNorm = 1.3544, lr_0 = 6.6625e-04
Validation prc-auc = 0.207834
Epoch 245
Validation prc-auc = 0.205961
Epoch 246
Validation prc-auc = 0.212717
Epoch 247
Validation prc-auc = 0.217997
Epoch 248
Validation prc-auc = 0.225435
Epoch 249
Loss = 1.0179e-01, PNorm = 41.3613, GNorm = 2.7653, lr_0 = 6.6056e-04
Validation prc-auc = 0.225833
Epoch 250
Validation prc-auc = 0.229083
Epoch 251
Validation prc-auc = 0.229949
Epoch 252
Validation prc-auc = 0.227940
Epoch 253
Validation prc-auc = 0.235888
Epoch 254
Loss = 1.3539e-01, PNorm = 41.4018, GNorm = 3.9229, lr_0 = 6.5491e-04
Validation prc-auc = 0.238384
Epoch 255
Validation prc-auc = 0.208658
Epoch 256
Validation prc-auc = 0.191313
Epoch 257
Validation prc-auc = 0.190189
Epoch 258
Validation prc-auc = 0.205674
Epoch 259
Loss = 1.5940e-01, PNorm = 41.4452, GNorm = 2.7822, lr_0 = 6.4931e-04
Validation prc-auc = 0.226034
Epoch 260
Validation prc-auc = 0.236092
Epoch 261
Validation prc-auc = 0.240315
Epoch 262
Validation prc-auc = 0.259379
Epoch 263
Validation prc-auc = 0.270267
Epoch 264
Loss = 1.1180e-01, PNorm = 41.4860, GNorm = 2.4775, lr_0 = 6.4376e-04
Validation prc-auc = 0.267595
Epoch 265
Validation prc-auc = 0.279134
Epoch 266
Validation prc-auc = 0.277696
Epoch 267
Validation prc-auc = 0.271325
Epoch 268
Validation prc-auc = 0.254438
Epoch 269
Loss = 8.3519e-02, PNorm = 41.5320, GNorm = 1.8351, lr_0 = 6.3826e-04
Validation prc-auc = 0.258303
Epoch 270
Validation prc-auc = 0.253649
Epoch 271
Validation prc-auc = 0.251304
Epoch 272
Validation prc-auc = 0.257163
Epoch 273
Validation prc-auc = 0.299767
Epoch 274
Loss = 1.1120e-01, PNorm = 41.5713, GNorm = 2.8002, lr_0 = 6.3280e-04
Validation prc-auc = 0.329918
Epoch 275
Validation prc-auc = 0.336963
Epoch 276
Validation prc-auc = 0.306554
Epoch 277
Validation prc-auc = 0.264946
Epoch 278
Validation prc-auc = 0.253936
Epoch 279
Loss = 1.0670e-01, PNorm = 41.5968, GNorm = 1.5608, lr_0 = 6.2739e-04
Validation prc-auc = 0.247644
Epoch 280
Validation prc-auc = 0.243433
Epoch 281
Validation prc-auc = 0.245486
Epoch 282
Validation prc-auc = 0.245117
Epoch 283
Validation prc-auc = 0.243684
Epoch 284
Loss = 1.1225e-01, PNorm = 41.6367, GNorm = 1.4466, lr_0 = 6.2203e-04
Validation prc-auc = 0.249325
Epoch 285
Validation prc-auc = 0.236587
Epoch 286
Validation prc-auc = 0.231804
Epoch 287
Validation prc-auc = 0.241125
Epoch 288
Validation prc-auc = 0.238656
Epoch 289
Loss = 1.1436e-01, PNorm = 41.6834, GNorm = 3.7898, lr_0 = 6.1671e-04
Validation prc-auc = 0.284695
Epoch 290
Validation prc-auc = 0.295917
Epoch 291
Validation prc-auc = 0.248785
Epoch 292
Validation prc-auc = 0.254907
Epoch 293
Validation prc-auc = 0.260141
Epoch 294
Loss = 2.2201e-01, PNorm = 41.7175, GNorm = 2.9086, lr_0 = 6.1144e-04
Validation prc-auc = 0.260626
Epoch 295
Validation prc-auc = 0.238326
Epoch 296
Validation prc-auc = 0.234592
Epoch 297
Validation prc-auc = 0.240196
Epoch 298
Validation prc-auc = 0.248761
Epoch 299
Loss = 9.7533e-02, PNorm = 41.7512, GNorm = 2.5422, lr_0 = 6.0621e-04
Validation prc-auc = 0.245797
Model 0 best validation prc-auc = 0.368811 on epoch 23
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.410220
Ensemble test prc-auc = 0.410220
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.308119
	Seed 1 ==> test prc-auc = 0.483108
	Seed 2 ==> test prc-auc = 0.464655
	Seed 3 ==> test prc-auc = 0.409088
	Seed 4 ==> test prc-auc = 0.506300
	Seed 5 ==> test prc-auc = 0.454880
	Seed 6 ==> test prc-auc = 0.432339
	Seed 7 ==> test prc-auc = 0.478224
	Seed 8 ==> test prc-auc = 0.464128
	Seed 9 ==> test prc-auc = 0.410220
Overall test prc-auc = 0.441106 +/- 0.053299
Elapsed time = 0:05:12
